ChemSpider 2D Image | Methyl (2E)-cyano(hydroxyimino)acetate | C4H4N2O3

Methyl (2E)-cyano(hydroxyimino)acetate

  • Molecular FormulaC4H4N2O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259011

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-Cyano(hydroxyimino)acétate de méthyle [French] [ACD/IUPAC Name]
61295-92-9 [RN]
Acetic acid, 2-cyano-2-(hydroxyimino)-, methyl ester, (2E)- [ACD/Index Name]
Methyl (2E)-cyano(hydroxyimino)acetate [ACD/IUPAC Name]
Methyl (2E)-cyano(hydroxyimino)ethanoate
methyl 2-cyano-2-(hydroxyimino)-acetate
Methyl-(2E)-cyan(hydroxyimino)acetat [German] [ACD/IUPAC Name]
MFCD00136214 [MDL number]
(E)-(Methyl cyano(hydroxyimino)formate)
(E)-methyl 2-cyano-2-(hydroxyimino)acetate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000599  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  266.3
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5232e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.791E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -4.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.608
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1677
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9739  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8267  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7469
   Biowin6 (MITI Non-Linear Model):   0.8216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9284
 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):  0.0837 Pa (0.000628 mm Hg)
  Log Koa (Koawin est  ): 7.608
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-005 
       Octanol/air (Koa) model:  9.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.000796 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2176 E-12 cm3/molecule-sec
      Half-Life =    49.154 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.173
      Log Koc:  0.856 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.186E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.551  years  
  Kb Half-Life at pH 7:      35.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.595 (BCF = 39.38)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1152  hours   (47.98 days)
    Half-Life from Model Lake : 1.266E+004  hours   (527.4 days)

 Removal In Wastewater Treatment:
    Total removal:               5.55  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.72            1.18e+003    1000       
   Water     21.6            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.348           3.24e+003    0          
     Persistence Time: 574 hr

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