ChemSpider 2D Image | 2-(Methoxymethyl)-2-phenyl-1,3-dioxolane | C11H14O3

2-(Methoxymethyl)-2-phenyl-1,3-dioxolane

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID513705

More details:

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

1,3-Dioxolane, 2-(methoxymethyl)-2-phenyl- [ACD/Index Name]
2-(Methoxymethyl)-2-phenyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-(Methoxymethyl)-2-phenyl-1,3-dioxolane [ACD/IUPAC Name]
2-(Méthoxyméthyl)-2-phényl-1,3-dioxolane [French] [ACD/IUPAC Name]
Methyl (2-phenyl-1,3-dioxolan-2-yl)methyl ether

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

Density: 1.1±0.1 g/cm3
Boiling Point: 298.3±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.7±3.0 kJ/mol
Flash Point: 99.2±23.2 °C
Index of Refraction: 1.503
Molar Refractivity: 52.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.58
ACD/KOC (pH 5.5): 213.21
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.58
ACD/KOC (pH 7.4): 213.21
Polar Surface Area: 28 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 177.4±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00403  (Modified Grain method)
    Subcooled liquid VP: 0.00873 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):  1591
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6681.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.473E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -5.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4428
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5538  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3367
   Biowin6 (MITI Non-Linear Model):   0.1852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8225
 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):  1.16 Pa (0.00873 mm Hg)
  Log Koa (Koawin est  ): 7.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E-006 
       Octanol/air (Koa) model:  1.12E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.31E-005 
       Mackay model           :  0.000206 
       Octanol/air (Koa) model:  0.000899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0362 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.624 (BCF = 4.209)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.914E+004  hours   (1214 days)
    Half-Life from Model Lake :  3.18E+005  hours   (1.325E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.183           7.54         1000       
   Water     31.7            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.093           8.1e+003     0          
     Persistence Time: 991 hr

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