ChemSpider 2D Image | N-[(4-Acetylphenyl)carbamothioyl]-2-chloro-5-(methylsulfanyl)benzamide | C17H15ClN2O2S2

N-[(4-Acetylphenyl)carbamothioyl]-2-chloro-5-(methylsulfanyl)benzamide

  • Molecular FormulaC17H15ClN2O2S2
  • Average mass378.896 Da
  • Monoisotopic mass378.026337 Da
  • ChemSpider ID3865843

More details:

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

Benzamide, N-[[(4-acetylphenyl)amino]thioxomethyl]-2-chloro-5-(methylthio)- [ACD/Index Name]
N-[(4-Acetylphenyl)carbamothioyl]-2-chlor-5-(methylsulfanyl)benzamid [German] [ACD/IUPAC Name]
N-[(4-Acetylphenyl)carbamothioyl]-2-chloro-5-(methylsulfanyl)benzamide [ACD/IUPAC Name]
N-[(4-Acétylphényl)carbamothioyl]-2-chloro-5-(méthylsulfanyl)benzamide [French] [ACD/IUPAC Name]
1-(4-Acetyl-phenyl)-3-(2-chloro-5-methylsulfanyl-benzoyl)-thiourea
3-(4-ACETYLPHENYL)-1-[2-CHLORO-5-(METHYLSULFANYL)BENZOYL]THIOUREA
445240-42-6 [RN]
AC1NF3YU
AGN-PC-0LFAU6
AK-968/41025267
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.679
    Molar Refractivity: 102.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.52
    ACD/BCF (pH 5.5): 278.48
    ACD/KOC (pH 5.5): 1950.83
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 149.91
    ACD/KOC (pH 7.4): 1050.16
    Polar Surface Area: 116 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 68.2±5.0 dyne/cm
    Molar Volume: 270.5±5.0 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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.62E-012  (Modified Grain method)
    Subcooled liquid VP: 7.82E-010 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):  0.729
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039862 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.476E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -13.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8119
   Biowin2 (Non-Linear Model)     :   0.6324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0244  (months      )
   Biowin4 (Primary Survey Model) :   3.5244  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0204
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9210
 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):  1.04E-007 Pa (7.82E-010 mm Hg)
  Log Koa (Koawin est  ): 17.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.8 
       Octanol/air (Koa) model:  6.85E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0964 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.725 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  229.4
      Log Koc:  2.361 

 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 = 1.844 (BCF = 69.86)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.18E+011  hours   (2.158E+010 days)
    Half-Life from Model Lake : 5.651E+012  hours   (2.355E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       1.8e-005        5.45         1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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