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ChemSpider 2D Image | MFCD00085447 | C6H10O6

MFCD00085447

  • 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

[({2-[(methoxycarbonyl)oxy]ethoxy}carbonyl)oxy]methane
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
ETHYLENE GLYCOL BIS-(METHYL CARBONATE)
MFCD00085447
[88754-66-9] [RN]
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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:
       Esters

 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

    Click to predict properties on the Chemicalize site


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