ChemSpider 2D Image | Formic anhydride | C2H2O3

Formic anhydride

  • Molecular FormulaC2H2O3
  • Average mass74.035 Da
  • Monoisotopic mass74.000397 Da
  • ChemSpider ID7827603

More details:

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

1558-67-4 [RN]
formic acid anhydride
Formic anhydride [Wiki]
methanoic anhydride
Methanone, (formyloxy)- [ACD/Index Name]
1901016 [Beilstein]
21H
Formic acid, anhydride
Oxydimethanol [ACD/IUPAC Name]

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

CHEBI:36657 [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: 91.8±23.0 °C at 760 mmHg
Vapour Pressure: 60.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.8±3.0 kJ/mol
Flash Point: 29.3±19.8 °C
Index of Refraction: 1.349
Molar Refractivity: 13.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.22
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.50
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.50
Polar Surface Area: 43 Å2
Polarizability: 5.3±0.5 10-24cm3
Surface Tension: 32.3±3.0 dyne/cm
Molar Volume: 62.5±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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  4.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -104.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E+003  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.67 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.404E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.67  (KowWin est)
  Log Kaw used:  -2.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.894
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7123
   Biowin2 (Non-Linear Model)     :   0.8762
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0356  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4919
   Biowin6 (MITI Non-Linear Model):   0.5959
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  2.11E+005 Pa (1.58E+003 mm Hg)
  Log Koa (Koawin est  ): 0.894
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-011 
       Octanol/air (Koa) model:  1.92E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-010 
       Mackay model           :  1.14E-009 
       Octanol/air (Koa) model:  1.54E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-010 (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 :  3.980E+006  L/mol-sec
  Kb Half-Life at pH 8:       0.174  seconds
  Kb Half-Life at pH 7:       1.741  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8.42  hours
    Half-Life from Model Lake :        164  hours   (6.833 days)

 Removal In Wastewater Treatment:
    Total removal:               5.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                3.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       16.9            1e+005       1000       
   Water     43.6            360          1000       
   Soil      39.3            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 298 hr

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