ChemSpider 2D Image | 2-Methyl-4-phenyl-1,3-dioxolane | C10H12O2

2-Methyl-4-phenyl-1,3-dioxolane

  • Molecular FormulaC10H12O2
  • Average mass164.201 Da
  • Monoisotopic mass164.083725 Da
  • ChemSpider ID105556

More details:






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

1,3-Dioxolane, 2-methyl-4-phenyl- [ACD/Index Name]
251-752-3 [EINECS]
2-Methyl-4-phenyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-Methyl-4-phenyl-1,3-dioxolane [ACD/IUPAC Name]
2-Méthyl-4-phényl-1,3-dioxolane [French] [ACD/IUPAC Name]
1,3-Dioxolane, 2-methyl-4-phenyl
1,3-DIOXOLANE,2-METHYL-4-PHENYL-
33941-99-0 [RN]
3510-72-3 [RN]
Acetaldehyde ethyleneglycol acetal 1
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1273 (estimated with error: 68) NIST Spectra mainlib_284904, mainlib_284905
    • Retention Index (Normal Alkane):

      1226 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 33941990; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1780 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 33941990; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 242.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 101.7±18.7 °C
Index of Refraction: 1.508
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.40
ACD/KOC (pH 5.5): 290.71
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.40
ACD/KOC (pH 7.4): 290.71
Polar Surface Area: 18 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 36.9±3.0 dyne/cm
Molar Volume: 155.0±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0448  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2119
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2186.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.568E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -4.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.750
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1027
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8410  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2905
   Biowin6 (MITI Non-Linear Model):   0.1916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0644
 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):  5.73 Pa (0.043 mm Hg)
  Log Koa (Koawin est  ): 5.750
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-007 
       Octanol/air (Koa) model:  1.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-005 
       Mackay model           :  4.19E-005 
       Octanol/air (Koa) model:  1.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.1382 E-12 cm3/molecule-sec
      Half-Life =     0.462 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.25
      Log Koc:  1.211 

 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 = 0.643 (BCF = 4.399)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      315.2  hours   (13.13 days)
    Half-Life from Model Lake :       3546  hours   (147.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.2             11.1         1000       
   Water     35              360          1000       
   Soil      63.7            720          1000       
   Sediment  0.097           3.24e+003    0          
     Persistence Time: 399 hr




                    

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