ChemSpider 2D Image | 2-(Benzylsulfanyl)-N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}acetamide | C24H20Cl2N2OS

2-(Benzylsulfanyl)-N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}acetamide

  • Molecular FormulaC24H20Cl2N2OS
  • Average mass455.399 Da
  • Monoisotopic mass454.067352 Da
  • ChemSpider ID2235930

More details:

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

2-(Benzylsulfanyl)-N-{5-chlor-4-[(4-chlorphenyl)(cyan)methyl]-2-methylphenyl}acetamid [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}acetamide [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-{5-chloro-4-[(4-chlorophényl)(cyano)méthyl]-2-méthylphényl}acétamide [French] [ACD/IUPAC Name]
Acetamide, N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-2-[(phenylmethyl)thio]- [ACD/Index Name]
2-(benzylthio)-N-{5-chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}acetamide
2-benzylsulfanyl-N-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]acetamide
2-Benzylsulfanyl-N-{5-chloro-4-[(4-chloro-phenyl)-cyano-methyl]-2-methyl-phenyl}-acetamide
MFCD06152616
N-{5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl}-2-(phenylmethylthio)acetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 618.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.8±31.5 °C
Index of Refraction: 1.654
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.43
ACD/LogD (pH 5.5): 6.30
ACD/BCF (pH 5.5): 35804.17
ACD/KOC (pH 5.5): 63283.36
ACD/LogD (pH 7.4): 6.30
ACD/BCF (pH 7.4): 35804.05
ACD/KOC (pH 7.4): 63283.16
Polar Surface Area: 78 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 56.0±3.0 dyne/cm
Molar Volume: 343.9±3.0 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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  630.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-014  (Modified Grain method)
    Subcooled liquid VP: 1.14E-011 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):  0.005401
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0018765 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.319E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -14.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8658
   Biowin2 (Non-Linear Model)     :   0.9022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5902  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9366  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3162
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6879
 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):  1.52E-009 Pa (1.14E-011 mm Hg)
  Log Koa (Koawin est  ): 20.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.97E+003 
       Octanol/air (Koa) model:  5.28E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3342 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.02E+006
      Log Koc:  6.009 

 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 = 3.936 (BCF = 8627)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.05E+013  hours   (4.375E+011 days)
    Half-Life from Model Lake : 1.145E+014  hours   (4.772E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       1.86e-005       7.48         1000       
   Water     1.17            4.32e+003    1000       
   Soil      60.4            8.64e+003    1000       
   Sediment  38.4            3.89e+004    0          
     Persistence Time: 1.31e+004 hr

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