ChemSpider 2D Image | 4-((Benzyloxy)methyl)-2,2-dimethyl-1,3-dioxolane | C13H18O3

4-((Benzyloxy)methyl)-2,2-dimethyl-1,3-dioxolane

  • Molecular FormulaC13H18O3
  • Average mass222.280 Da
  • Monoisotopic mass222.125595 Da
  • ChemSpider ID77384

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

1,3-Dioxolane, 2,2-dimethyl-4-[(phenylmethoxy)methyl]- [ACD/Index Name]
15028-56-5 [RN]
2,2-dimethyl-4-[(phenylmethoxy)methyl]-1,3-Dioxolane
4-((Benzyloxy)methyl)-2,2-dimethyl-1,3-dioxolane
4-[(Benzyloxy)methyl]-2,2-dimethyl-1,3-dioxolan [German] [ACD/IUPAC Name]
4-[(Benzyloxy)methyl]-2,2-dimethyl-1,3-dioxolane [ACD/IUPAC Name]
4-[(Benzyloxy)méthyl]-2,2-diméthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
76189-94-1 [RN]
(±)-4-BENZYLOXYMETHYL-2,2-DIMETHYL-1,3-DIOXOLANE
(R)-4-Benzyloxymethyl-2,2-dimethyl-1,3-dioxolane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

406163_ALDRICH [DBID]
540374_ALDRICH [DBID]
NSC75108 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 300.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.9±3.0 kJ/mol
    Flash Point: 100.0±21.0 °C
    Index of Refraction: 1.491
    Molar Refractivity: 61.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.47
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.94
    ACD/KOC (pH 5.5): 757.47
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.94
    ACD/KOC (pH 7.4): 757.47
    Polar Surface Area: 28 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 37.3±3.0 dyne/cm
    Molar Volume: 213.9±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000675  (Modified Grain method)
    Subcooled liquid VP: 0.00215 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):  190.6
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  672.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.036E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -5.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4562
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1907
   Biowin6 (MITI Non-Linear Model):   0.0594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7499
 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):  0.287 Pa (0.00215 mm Hg)
  Log Koa (Koawin est  ): 8.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  5.2E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000378 
       Mackay model           :  0.000837 
       Octanol/air (Koa) model:  0.00414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.4456 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.726 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000607 (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 = 1.324 (BCF = 21.08)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.771E+004  hours   (737.8 days)
    Half-Life from Model Lake : 1.933E+005  hours   (8054 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.181           7.45         1000       
   Water     18.7            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.196           8.1e+003     0          
     Persistence Time: 1.21e+003 hr

    Click to predict properties on the Chemicalize site


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