ChemSpider 2D Image | Ethyl cyanoimidoformate | C4H6N2O

Ethyl cyanoimidoformate

  • Molecular FormulaC4H6N2O
  • Average mass98.103 Da
  • Monoisotopic mass98.048012 Da
  • ChemSpider ID8096005
  • Double-bond stereo - Double-bond stereo


More details:






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

4428-98-2 [RN]
Cyanoimidoformiate d'éthyle [French] [ACD/IUPAC Name]
Ethyl cyanoimidoformate [ACD/IUPAC Name]
Ethyl-cyanimidoformiat [German] [ACD/IUPAC Name]
Methanimidic acid, cyano-, ethyl ester [ACD/Index Name]
Methanimidic acid, N-cyano-, ethyl ester
(E)-ETHYL N-CYANOFORMIMIDATE
(ethoxymethylene)cyanamide
Ethyl N-cyanoformimidate
METHANIMIDIC ACID,N-CYANO-,ETHYL ESTER
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 115.6±23.0 °C at 760 mmHg
Vapour Pressure: 18.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.4±3.0 kJ/mol
Flash Point: 23.7±22.6 °C
Index of Refraction: 1.437
Molar Refractivity: 27.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.01
ACD/KOC (pH 5.5): 57.38
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.01
ACD/KOC (pH 7.4): 57.38
Polar Surface Area: 45 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 32.6±7.0 dyne/cm
Molar Volume: 103.6±7.0 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) =  0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.741e+004
       log Kow used: 0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3449e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.746E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (KowWin est)
  Log Kaw used:  -1.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.8342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9824  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7062  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4194
   Biowin6 (MITI Non-Linear Model):   0.5107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6167
 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):  148 Pa (1.11 mm Hg)
  Log Koa (Koawin est  ): 2.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-008 
       Octanol/air (Koa) model:  9.98E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-007 
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  7.98E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0074 E-12 cm3/molecule-sec
      Half-Life =     0.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.834
      Log Koc:  0.452 

 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: 0.74 (estimated)

 Volatilization from Water:
    Henry LC:  0.000331 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.763  hours
    Half-Life from Model Lake :      113.2  hours   (4.716 days)

 Removal In Wastewater Treatment:
    Total removal:              14.86  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.57  percent
    Total to Air:               13.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.43            14.3         1000       
   Water     54.7            360          1000       
   Soil      37.8            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 158 hr




                    

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