ChemSpider 2D Image | MFCD00030564 | C9H10O2

MFCD00030564

  • Molecular FormulaC9H10O2
  • Average mass150.174 Da
  • Monoisotopic mass150.068085 Da
  • ChemSpider ID63476

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Dioxolane, 2-phenyl- [ACD/Index Name]
213-315-5 [EINECS]
2-Phenyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-Phenyl-1,3-dioxolane [ACD/IUPAC Name]
2-Phényl-1,3-dioxolane [French] [ACD/IUPAC Name]
936-51-6 [RN]
Benzaldehyde ethylene acetal
benzaldehyde glycol acetal
MFCD00030564
"2-PHENYL-1,3-DIOXOLANE"|"2-PHENYL-1,3-DIOXOLANE"
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

340030_ALDRICH [DBID]
NSC97528 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1212 (estimated with error: 68) NIST Spectra mainlib_210349

    • Retention Index (Normal Alkane):

      1215 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 936516; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Kharicheva, E.M.; Kostikov, R.R., Application of Molecular Dynamics Methods in Chromato Mass Spectral Identification of Products of Interaction of Ethoxycarbonylcarbene with Various Substrates, Zh. Org. Khim. (Rus.), 35(11), 1999, 1600-1606, In original 1600-1606.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 234.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.2±3.0 kJ/mol
Flash Point: 98.3±0.0 °C
Index of Refraction: 1.527
Molar Refractivity: 41.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 11.07
ACD/KOC (pH 5.5): 194.61
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 11.07
ACD/KOC (pH 7.4): 194.61
Polar Surface Area: 18 Å2
Polarizability: 16.4±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 135.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0884  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5572
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6606.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.135E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -4.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1094
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3391
   Biowin6 (MITI Non-Linear Model):   0.3345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1443
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11.1 Pa (0.0831 mm Hg)
  Log Koa (Koawin est  ): 5.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-007 
       Octanol/air (Koa) model:  7.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.78E-006 
       Mackay model           :  2.17E-005 
       Octanol/air (Koa) model:  5.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1402 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.03
      Log Koc:  1.001 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.322 (BCF = 2.098)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      399.9  hours   (16.66 days)
    Half-Life from Model Lake :       4465  hours   (186 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.57            14.2         1000       
   Water     40.2            360          1000       
   Soil      58.2            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 376 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0884  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5572
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6606.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.135E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -4.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1094
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3391
   Biowin6 (MITI Non-Linear Model):   0.3345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1443
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11.1 Pa (0.0831 mm Hg)
  Log Koa (Koawin est  ): 5.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-007 
       Octanol/air (Koa) model:  7.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.78E-006 
       Mackay model           :  2.17E-005 
       Octanol/air (Koa) model:  5.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1402 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.03
      Log Koc:  1.001 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.322 (BCF = 2.098)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      399.9  hours   (16.66 days)
    Half-Life from Model Lake :       4465  hours   (186 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.57            14.2         1000       
   Water     40.2            360          1000       
   Soil      58.2            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 376 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0884  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5572
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6606.6 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.135E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -4.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1094
   Biowin2 (Non-Linear Model)     :   0.0150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3391
   Biowin6 (MITI Non-Linear Model):   0.3345
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1443
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  11.1 Pa (0.0831 mm Hg)
  Log Koa (Koawin est  ): 5.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-007 
       Octanol/air (Koa) model:  7.13E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.78E-006 
       Mackay model           :  2.17E-005 
       Octanol/air (Koa) model:  5.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.1402 E-12 cm3/molecule-sec
      Half-Life =     0.590 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.076 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.57E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.03
      Log Koc:  1.001 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.322 (BCF = 2.098)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      399.9  hours   (16.66 days)
    Half-Life from Model Lake :       4465  hours   (186 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.57            14.2         1000       
   Water     40.2            360          1000       
   Soil      58.2            720          1000       
   Sediment  0.0883          3.24e+003    0          
     Persistence Time: 376 hr

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