ChemSpider 2D Image | N'-(Benzoyloxy)-2-chloroethanimidamide | C9H9ClN2O2

N'-(Benzoyloxy)-2-chloroethanimidamide

  • Molecular FormulaC9H9ClN2O2
  • Average mass212.633 Da
  • Monoisotopic mass212.035248 Da
  • ChemSpider ID267057

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

Ethanimidamide, N'-(benzoyloxy)-2-chloro- [ACD/Index Name]
N'-(Benzoyloxy)-2-chlorethanimidamid [German] [ACD/IUPAC Name]
N'-(Benzoyloxy)-2-chloroethanimidamide [ACD/IUPAC Name]
N'-(Benzoyloxy)-2-chloroéthanimidamide [French] [ACD/IUPAC Name]
(1Z)-N'-(benzoyloxy)-2-chloroethanimidamide
(Z)-(1-AMINO-2-CHLOROETHYLIDENE)AMINO BENZOATE
[(1-amino-2-chloroethylidene)amino] benzoate
[(Z)-(1-amino-2-chloroethylidene)amino] benzoate
[(Z)-(1-amino-2-chloro-ethylidene)amino] benzoate
[255876-57-4] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC184820 [DBID]
ZINC04280752 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 329.2±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.2±3.0 kJ/mol
    Flash Point: 152.9±28.4 °C
    Index of Refraction: 1.565
    Molar Refractivity: 53.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.52
    ACD/KOC (pH 5.5): 224.43
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.52
    ACD/KOC (pH 7.4): 224.45
    Polar Surface Area: 65 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 46.8±7.0 dyne/cm
    Molar Volume: 163.5±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000193  (Modified Grain method)
    Subcooled liquid VP: 0.000626 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6750
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.000E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -6.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6630
   Biowin2 (Non-Linear Model)     :   0.4839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5781  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1711
   Biowin6 (MITI Non-Linear Model):   0.0384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5884
 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):  0.0835 Pa (0.000626 mm Hg)
  Log Koa (Koawin est  ): 7.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.59E-005 
       Octanol/air (Koa) model:  1.63E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00287 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2140 E-12 cm3/molecule-sec
      Half-Life =     4.831 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.973 Hrs
   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    :  760.6
      Log Koc:  2.881 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.056E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.020  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.116E+005  hours   (1.298E+004 days)
    Half-Life from Model Lake : 3.399E+006  hours   (1.416E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.036           116          1000       
   Water     42              900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0866          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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