ChemSpider 2D Image | Acetyl hydrogen carbonate | C3H4O4

Acetyl hydrogen carbonate

  • Molecular FormulaC3H4O4
  • Average mass104.062 Da
  • Monoisotopic mass104.010956 Da
  • ChemSpider ID13535770

More details:

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

Acetyl hydrogen carbonate [ACD/IUPAC Name]
Acetylhydrogencarbonat [German] [ACD/IUPAC Name]
Ethanone, 1-(carboxyoxy)- [ACD/Index Name]
Hydrogénocarbonate d'acétyle [French] [ACD/IUPAC Name]
acetoxycarboxylic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 192.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 47.3±6.0 kJ/mol
Flash Point: 88.9±16.1 °C
Index of Refraction: 1.420
Molar Refractivity: 19.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.61
ACD/LogD (pH 5.5): -3.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 76.2±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) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.456  (Modified Grain method)
    Subcooled liquid VP: 0.467 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):  1e+006
       log Kow used: -0.86 (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 :   3.94E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.244E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -4.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6980
   Biowin2 (Non-Linear Model)     :   0.8222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9692  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4030
   Biowin6 (MITI Non-Linear Model):   0.3872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  62.3 Pa (0.467 mm Hg)
  Log Koa (Koawin est  ): 3.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E-008 
       Octanol/air (Koa) model:  2.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-006 
       Mackay model           :  3.85E-006 
       Octanol/air (Koa) model:  1.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5622 E-12 cm3/molecule-sec
      Half-Life =    19.027 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.8E-006 (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]:
  Total Kb for pH > 8 at 25 deg C :  5.368E+003  L/mol-sec
  Kb Half-Life at pH 8:       2.152  minutes
  Kb Half-Life at pH 7:      21.520  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1517  hours   (63.2 days)
    Half-Life from Model Lake : 1.663E+004  hours   (693.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.48            457          1000       
   Water     42.5            360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0779          3.24e+003    0          
     Persistence Time: 441 hr

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