ChemSpider 2D Image | MFCD00085447 | C6H10O6


  • Molecular FormulaC6H10O6
  • Average mass178.140 Da
  • Monoisotopic mass178.047745 Da
  • ChemSpider ID231025

More details:

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

1,2-Ethandiyl-dimethylbiscarbonat [German] [ACD/IUPAC Name]
1,2-Ethanediyl dimethyl biscarbonate [ACD/IUPAC Name]
88754-66-9 [RN]
Biscarbonate de 1,2-éthanediyle et de diméthyle [French] [ACD/IUPAC Name]
Carbonic acid, 1,2-ethanediyl dimethyl ester [ACD/Index Name]
Ethane-1,2-diyl dimethyl biscarbonate
[88754-66-9] [RN]

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

NSC97193 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 207.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.4±3.0 kJ/mol
    Flash Point: 81.6±22.7 °C
    Index of Refraction: 1.415
    Molar Refractivity: 36.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.39
    ACD/LogD (pH 5.5): 0.37
    ACD/BCF (pH 5.5): 1.13
    ACD/KOC (pH 5.5): 38.05
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.13
    ACD/KOC (pH 7.4): 38.05
    Polar Surface Area: 71 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 147.3±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) =  0.13
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  270.22  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -4.90  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00912  (Mean VP of Antoine & Grain methods)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  4.39e+004
           log Kow used: 0.13 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  33068 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.94E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.869E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.13  (KowWin est)
      Log Kaw used:  -3.547  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.677
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6627
       Biowin2 (Non-Linear Model)     :   0.6175
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8055  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5907  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2818
       Biowin6 (MITI Non-Linear Model):   0.1520
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7289
     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):  1.25 Pa (0.00935 mm Hg)
      Log Koa (Koawin est  ): 3.677
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.41E-006 
           Octanol/air (Koa) model:  1.17E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  8.69E-005 
           Mackay model           :  0.000192 
           Octanol/air (Koa) model:  9.33E-008 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   4.1114 E-12 cm3/molecule-sec
          Half-Life =     2.602 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    31.218 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  18
          Log Koc:  1.255 
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.13 (estimated)
     Volatilization from Water:
        Henry LC:  6.94E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:        114  hours   (4.748 days)
        Half-Life from Model Lake :       1355  hours   (56.46 days)
     Removal In Wastewater Treatment:
        Total removal:               2.24  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  percent
        Total to Air:                0.39  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       5.07            62.4         1000       
       Water     46              360          1000       
       Soil      48.8            720          1000       
       Sediment  0.0852          3.24e+003    0          
         Persistence Time: 347 hr

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