ChemSpider 2D Image | Methyl (1E)-ethanimidate | C3H7NO

Methyl (1E)-ethanimidate

  • Molecular FormulaC3H7NO
  • Average mass73.094 Da
  • Monoisotopic mass73.052765 Da
  • ChemSpider ID25045

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-Éthanimidate de méthyle [French] [ACD/IUPAC Name]
Ethanimidic acid, methyl ester, (1E)- [ACD/Index Name]
Methyl (1E)-ethanimidate [ACD/IUPAC Name]
Methyl-(1E)-ethanimidat [German] [ACD/IUPAC Name]
14777-27-6 [RN]
14777-29-8 [RN]
2-02-00-00181 [Beilstein]
Acetimidic acid, methyl ester
methyl acetimidate

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

BRN 1736771 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 24.4±23.0 °C at 760 mmHg
Vapour Pressure: 777.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 25.9±3.0 kJ/mol
Flash Point: -31.5±22.6 °C
Index of Refraction: 1.389
Molar Refractivity: 19.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -1.77
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.94
Polar Surface Area: 33 Å2
Polarizability: 7.7±0.5 10-24cm3
Surface Tension: 24.5±7.0 dyne/cm
Molar Volume: 81.5±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) =  1.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -57.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  42.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.742e+004
       log Kow used: 1.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.330E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.04  (KowWin est)
  Log Kaw used:  -2.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7127
   Biowin2 (Non-Linear Model)     :   0.8777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0376  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4955
   Biowin6 (MITI Non-Linear Model):   0.6117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  5.36E+003 Pa (40.2 mm Hg)
  Log Koa (Koawin est  ): 3.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.6E-010 
       Octanol/air (Koa) model:  1.92E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-008 
       Mackay model           :  4.48E-008 
       Octanol/air (Koa) model:  1.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3056 E-12 cm3/molecule-sec
      Half-Life =     8.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.309 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.25E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.684
      Log Koc:  0.566 

 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 = 0.099 (BCF = 1.257)
       log Kow used: 1.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      15.47  hours
    Half-Life from Model Lake :      240.4  hours   (10.02 days)

 Removal In Wastewater Treatment:
    Total removal:               3.70  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.58            197          1000       
   Water     41.3            360          1000       
   Soil      49.1            720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 336 hr

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