ChemSpider 2D Image | Vinyl formate | C3H4O2

Vinyl formate

  • Molecular FormulaC3H4O2
  • Average mass72.063 Da
  • Monoisotopic mass72.021126 Da
  • ChemSpider ID193133

More details:






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

211-730-6 [EINECS]
Formiate de vinyle [French] [ACD/IUPAC Name]
Formic acid, ethenyl ester [ACD/Index Name]
Vinyl formate [ACD/IUPAC Name]
Vinyl methanoate
Vinylester kyseliny mravenci [Czech]
Vinylformiat [German] [ACD/IUPAC Name]
4-02-00-00033 [Beilstein]
692-45-5 [RN]
8066-49-7 [RN]
More...

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

AI3-25335 [DBID]
BRN 1734741 [DBID]
NSC 8403 [DBID]
NSC8403 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      574 (estimated with error: 89) NIST Spectra mainlib_230235, replib_303
    • Retention Index (Normal Alkane):

      1090 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 35C(3min) =>5C/min =>110C =>10C/min =>240C (10min); CAS no: 692455; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kourkoutas, Y.; Kandylis, P.; Panas, P.; Dooley, J.S.G.; Nigam, P.; Koutinas, A.A., Evaluation of freeze-dried kefir coculture as starter in feta-type cheese production, Appl. Environ. Microbiol., 72(9), 2006, 6124-6135.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 43.6±13.0 °C at 760 mmHg
Vapour Pressure: 386.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 27.6±3.0 kJ/mol
Flash Point: -20.1±17.2 °C
Index of Refraction: 1.375
Molar Refractivity: 17.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.83
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.83
Polar Surface Area: 26 Å2
Polarizability: 7.0±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 76.8±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) =  0.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  53.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  259  (Mean VP of Antoine & Grain methods)
    VP  (exp database):  3.13E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.439e+004
       log Kow used: 0.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-003  atm-m3/mole
   Group Method:   5.23E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.602E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.18  (KowWin est)
  Log Kaw used:  -1.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8874
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1801  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9727  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8601
   Biowin6 (MITI Non-Linear Model):   0.9515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7874
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.17E+004 Pa (313 mm Hg)
  Log Koa (Koawin est  ): 1.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-011 
       Octanol/air (Koa) model:  5.68E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.6E-009 
       Mackay model           :  5.75E-009 
       Octanol/air (Koa) model:  4.54E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3000 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.880 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.17E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.966
      Log Koc:  0.598 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.952E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.769  hours  
  Kb Half-Life at pH 7:       1.154  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000523 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.817  hours
    Half-Life from Model Lake :         91  hours   (3.791 days)

 Removal In Wastewater Treatment:
    Total removal:              20.24  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.48  percent
    Total to Air:               18.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.78            9.19         1000       
   Water     62.4            360          1000       
   Soil      30.7            720          1000       
   Sediment  0.116           3.24e+003    0          
     Persistence Time: 126 hr




                    

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