ChemSpider 2D Image | Ethyl hydrogen carbonate | C3H6O3

Ethyl hydrogen carbonate

  • Molecular FormulaC3H6O3
  • Average mass90.078 Da
  • Monoisotopic mass90.031693 Da
  • ChemSpider ID95020

More details:






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

Ethyl hydrogen carbonate [ACD/IUPAC Name]
Carbonic acid, monoethyl ester [ACD/Index Name]
Ethylhydrogencarbonat [German] [ACD/IUPAC Name]
Hydrogénocarbonate d'éthyle [French] [ACD/IUPAC Name]
monoethyl carbonate
13932-53-1 [RN]
623-50-7 [RN]
carbonic acid monoethyl ester
etabonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00021970 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 136.9±23.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.5 mmHg at 25°C
Enthalpy of Vaporization: 41.3±6.0 kJ/mol
Flash Point: 58.6±16.1 °C
Index of Refraction: 1.402
Molar Refractivity: 19.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -1.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): -3.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 79.0±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.163  (Modified Grain method)
    Subcooled liquid VP: 0.176 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):  9.916e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.36e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters x 10

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.948E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -3.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7047
   Biowin2 (Non-Linear Model)     :   0.8494
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0001  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4940
   Biowin6 (MITI Non-Linear Model):   0.5924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  23.5 Pa (0.176 mm Hg)
  Log Koa (Koawin est  ): 4.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-007 
       Octanol/air (Koa) model:  8.89E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-006 
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  7.11E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1817 E-12 cm3/molecule-sec
      Half-Life =     4.903 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    58.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.214
      Log Koc:  0.345 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      217.2  hours   (9.049 days)
    Half-Life from Model Lake :       2449  hours   (102 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.68            118          1000       
   Water     43.9            360          1000       
   Soil      50.3            720          1000       
   Sediment  0.0833          3.24e+003    0          
     Persistence Time: 374 hr




                    

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