ChemSpider 2D Image | Ethyl (1E)-2-chloroethanimidate | C4H8ClNO

Ethyl (1E)-2-chloroethanimidate

  • Molecular FormulaC4H8ClNO
  • Average mass121.565 Da
  • Monoisotopic mass121.029442 Da
  • ChemSpider ID167711

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-2-Chloroéthanimidate d'éthyle [French] [ACD/IUPAC Name]
Ethanimidic acid, 2-chloro-, ethyl ester, (1E)- [ACD/Index Name]
Ethyl (1E)-2-chloroethanimidate [ACD/IUPAC Name]
Ethyl-(1E)-2-chlorethanimidat [German] [ACD/IUPAC Name]
36743-66-5 [RN]
37622-36-9 [RN]
Ethanimidic acid, 2-chloro-, ethyl ester [ACD/Index Name]
ethyl chloroacetimidate

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

NSC39460 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 113.3±42.0 °C at 760 mmHg
Vapour Pressure: 24.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: 22.3±27.9 °C
Index of Refraction: 1.443
Molar Refractivity: 28.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 31.82
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 69.93
Polar Surface Area: 33 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 31.6±7.0 dyne/cm
Molar Volume: 108.2±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.973  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2970
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7490.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.240E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -3.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5783
   Biowin2 (Non-Linear Model)     :   0.3612
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7573  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4508
   Biowin6 (MITI Non-Linear Model):   0.3220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7938
 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):  118 Pa (0.884 mm Hg)
  Log Koa (Koawin est  ): 4.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-008 
       Octanol/air (Koa) model:  2.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.19E-007 
       Mackay model           :  2.04E-006 
       Octanol/air (Koa) model:  1.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6522 E-12 cm3/molecule-sec
      Half-Life =     4.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.13
      Log Koc:  1.118 

 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 = 0.673 (BCF = 4.712)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      41.22  hours   (1.718 days)
    Half-Life from Model Lake :      542.1  hours   (22.59 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.39            96.8         1000       
   Water     33.3            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0955          3.24e+003    0          
     Persistence Time: 402 hr

Click to predict properties on the Chemicalize site


Advertisement