ChemSpider 2D Image | Ethyl (1E)-ethanimidate | C4H9NO

Ethyl (1E)-ethanimidate

  • Molecular FormulaC4H9NO
  • Average mass87.120 Da
  • Monoisotopic mass87.068413 Da
  • ChemSpider ID58577
  • Double-bond stereo - Double-bond stereo


More details:






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

(1E)-Éthanimidate d'éthyle [French] [ACD/IUPAC Name]
Ethanimidic acid, ethyl ester, (1E)- [ACD/Index Name]
Ethyl (1E)-ethanimidate [ACD/IUPAC Name]
Ethyl-(1E)-ethanimidat [German] [ACD/IUPAC Name]
1000-84-6 [RN]
1-Ethoxyethanimine
2208-07-3 [RN]
Ehtyl acetimidate
ethyl acetimidate

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

NSC139094 [DBID]
NSC97328 [DBID]
ZINC04974301 [DBID]
ZINC06661335 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 57.3±23.0 °C at 760 mmHg
Vapour Pressure: 232.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.8±3.0 kJ/mol
Flash Point: -11.6±22.6 °C
Index of Refraction: 1.404
Molar Refractivity: 23.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.36
Polar Surface Area: 33 Å2
Polarizability: 9.5±0.5 10-24cm3
Surface Tension: 25.6±7.0 dyne/cm
Molar Volume: 97.8±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.1  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6248
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17090 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.770E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -2.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7061
   Biowin2 (Non-Linear Model)     :   0.8547
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7220  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5032
   Biowin6 (MITI Non-Linear Model):   0.6175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7029
 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):  1.87E+003 Pa (14 mm Hg)
  Log Koa (Koawin est  ): 4.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-009 
       Octanol/air (Koa) model:  4.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  3.57E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.6494 E-12 cm3/molecule-sec
      Half-Life =     1.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.33E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.794
      Log Koc:  0.832 

 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 = 0.478 (BCF = 3.004)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.94  hours
    Half-Life from Model Lake :      219.4  hours   (9.141 days)

 Removal In Wastewater Treatment:
    Total removal:               4.34  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                2.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.77            38.6         1000       
   Water     37.4            360          1000       
   Soil      57.7            720          1000       
   Sediment  0.0904          3.24e+003    0          
     Persistence Time: 335 hr




                    

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