ChemSpider 2D Image | 5-Phenylisoxazole | C9H7NO

5-Phenylisoxazole

  • Molecular FormulaC9H7NO
  • Average mass145.158 Da
  • Monoisotopic mass145.052765 Da
  • ChemSpider ID120552

More details:

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

1006-67-3 [RN]
5-Phenyl-1,2-oxazol [German] [ACD/IUPAC Name]
5-Phenyl-1,2-oxazole [ACD/IUPAC Name]
5-Phényl-1,2-oxazole [French] [ACD/IUPAC Name]
5-Phenylisoxazole
Isoxazole, 5-phenyl- [ACD/Index Name]
MFCD00090038 [MDL number]
"5-PHENYL-1,2-OXAZOLE"
[1006-67-3] [RN]
1-(Isoxazol-5-yl)benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC195338 [DBID]
ZINC00158748 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 279.6±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 49.7±3.0 kJ/mol
    Flash Point: 127.4±6.4 °C
    Index of Refraction: 1.543
    Molar Refractivity: 41.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.38
    ACD/KOC (pH 5.5): 362.25
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.38
    ACD/KOC (pH 7.4): 362.25
    Polar Surface Area: 26 Å2
    Polarizability: 16.3±0.5 10-24cm3
    Surface Tension: 40.0±3.0 dyne/cm
    Molar Volume: 130.7±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.014  (Modified Grain method)
    Subcooled liquid VP: 0.0251 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1627
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  747.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -3.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8065
   Biowin2 (Non-Linear Model)     :   0.9397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9004  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3378
   Biowin6 (MITI Non-Linear Model):   0.3049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3863
 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):  3.35 Pa (0.0251 mm Hg)
  Log Koa (Koawin est  ): 5.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-007 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-005 
       Mackay model           :  7.17E-005 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1962 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 0.824 (BCF = 6.661)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      163.4  hours   (6.808 days)
    Half-Life from Model Lake :       1883  hours   (78.48 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            13.4         1000       
   Water     31.9            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 414 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.014  (Modified Grain method)
    Subcooled liquid VP: 0.0251 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1627
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  747.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -3.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8065
   Biowin2 (Non-Linear Model)     :   0.9397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9004  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3378
   Biowin6 (MITI Non-Linear Model):   0.3049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3863
 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):  3.35 Pa (0.0251 mm Hg)
  Log Koa (Koawin est  ): 5.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-007 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-005 
       Mackay model           :  7.17E-005 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1962 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 0.824 (BCF = 6.661)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      163.4  hours   (6.808 days)
    Half-Life from Model Lake :       1883  hours   (78.48 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            13.4         1000       
   Water     31.9            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 414 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.014  (Modified Grain method)
    Subcooled liquid VP: 0.0251 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1627
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  747.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.644E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -3.750  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8065
   Biowin2 (Non-Linear Model)     :   0.9397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9004  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3378
   Biowin6 (MITI Non-Linear Model):   0.3049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3863
 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):  3.35 Pa (0.0251 mm Hg)
  Log Koa (Koawin est  ): 5.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-007 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-005 
       Mackay model           :  7.17E-005 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1962 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 0.824 (BCF = 6.661)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      163.4  hours   (6.808 days)
    Half-Life from Model Lake :       1883  hours   (78.48 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  percent
    Total to Air:                0.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.36            13.4         1000       
   Water     31.9            360          1000       
   Soil      66.7            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 414 hr

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