ChemSpider 2D Image | N'-[(4-Chlorobenzoyl)oxy]-2-(propylsulfonyl)ethanimidamide | C12H15ClN2O4S

N'-[(4-Chlorobenzoyl)oxy]-2-(propylsulfonyl)ethanimidamide

  • Molecular FormulaC12H15ClN2O4S
  • Average mass318.776 Da
  • Monoisotopic mass318.044098 Da
  • ChemSpider ID510451

More details:

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

Ethanimidamide, N'-[(4-chlorobenzoyl)oxy]-2-(propylsulfonyl)- [ACD/Index Name]
N'-[(4-Chlorbenzoyl)oxy]-2-(propylsulfonyl)ethanimidamid [German] [ACD/IUPAC Name]
N'-[(4-Chlorobenzoyl)oxy]-2-(propylsulfonyl)ethanimidamide [ACD/IUPAC Name]
N'-[(4-Chlorobenzoyl)oxy]-2-(propylsulfonyl)éthanimidamide [French] [ACD/IUPAC Name]
O1-(4-chlorobenzoyl)-2-(propylsulfonyl)ethanehydroximamide
(1Z)-N'-[(4-Chlorobenzoyl)oxy]-2-(propylsulfonyl)ethanimidamide
[(1-AMINO-2-PROPYLSULFONYLETHYLIDENE)AMINO]-4-CHLOROBENZOATE
4-chlorobenzoic acid [(Z)-(1-amino-2-propylsulfonyl-ethylidene)amino] ester
Acetamide oxime, o-(4-chlorobenzoyl)-2-propylsulfonyl-

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

ZINC04344853 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 526.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 272.0±32.9 °C
Index of Refraction: 1.577
Molar Refractivity: 76.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.69
ACD/KOC (pH 5.5): 202.24
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.69
ACD/KOC (pH 7.4): 202.24
Polar Surface Area: 107 Å2
Polarizability: 30.4±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 231.3±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) =  0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-006 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):  5192
       log Kow used: 0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7268.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.178E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.31  (KowWin est)
  Log Kaw used:  -10.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.763
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4134
   Biowin2 (Non-Linear Model)     :   0.0284
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2225  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0485
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0505
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 10.763
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  0.0142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  0.532 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.4881 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1860
      Log Koc:  3.270 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.561E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.226  days   
  Kb Half-Life at pH 7:     122.259  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.31 (estimated)

 Volatilization from Water:
    Henry LC:  8.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+009  hours   (5.053E+007 days)
    Half-Life from Model Lake : 1.323E+010  hours   (5.512E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.88e-005       6.19         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

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