ChemSpider 2D Image | Ethyl hydrogen dicarbonate | C4H6O5

Ethyl hydrogen dicarbonate

  • Molecular FormulaC4H6O5
  • Average mass134.087 Da
  • Monoisotopic mass134.021530 Da
  • ChemSpider ID9415536

More details:

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

Ethyl hydrogen dicarbonate [ACD/IUPAC Name]
Ethylhydrogendicarbonat [German] [ACD/IUPAC Name]
Hydrogénodicarbonate d'éthyle [French] [ACD/IUPAC Name]
246140-22-7 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 202.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.4±6.0 kJ/mol
Flash Point: 86.0±16.1 °C
Index of Refraction: 1.432
Molar Refractivity: 25.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): -3.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 99.0±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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0333  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.019e+005
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   1.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.761E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -4.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6837
   Biowin2 (Non-Linear Model)     :   0.7511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9029  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3631
   Biowin6 (MITI Non-Linear Model):   0.2898
 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):  4.31 Pa (0.0323 mm Hg)
  Log Koa (Koawin est  ): 3.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-007 
       Octanol/air (Koa) model:  1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-005 
       Mackay model           :  5.57E-005 
       Octanol/air (Koa) model:  8.02E-008 

 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): 4.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      367.7  hours   (15.32 days)
    Half-Life from Model Lake :       4108  hours   (171.2 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.56            118          1000       
   Water     45.3            360          1000       
   Soil      49.1            720          1000       
   Sediment  0.0831          3.24e+003    0          
     Persistence Time: 373 hr

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