ChemSpider 2D Image | N-[(3-Chloro-4-methylphenyl)carbamothioyl]-2-phenylacetamide | C16H15ClN2OS

N-[(3-Chloro-4-methylphenyl)carbamothioyl]-2-phenylacetamide

  • Molecular FormulaC16H15ClN2OS
  • Average mass318.821 Da
  • Monoisotopic mass318.059357 Da
  • ChemSpider ID773497

More details:

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

Benzeneacetamide, N-[[(3-chloro-4-methylphenyl)amino]thioxomethyl]- [ACD/Index Name]
N-[(3-Chlor-4-methylphenyl)carbamothioyl]-2-phenylacetamid [German] [ACD/IUPAC Name]
N-[(3-Chloro-4-methylphenyl)carbamothioyl]-2-phenylacetamide [ACD/IUPAC Name]
N-[(3-Chloro-4-méthylphényl)carbamothioyl]-2-phénylacétamide [French] [ACD/IUPAC Name]
1-(3-Chloro-4-methyl-phenyl)-3-phenylacetyl-thiourea
3-(3-CHLORO-4-METHYLPHENYL)-1-(2-PHENYLACETYL)THIOUREA
430446-09-6 [RN]
AC1LHCMS
AGN-PC-0JXKKS
AKOS000498021
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41019115 [DBID]
ZINC00457306 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 90.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.33
    ACD/LogD (pH 5.5): 3.69
    ACD/BCF (pH 5.5): 372.47
    ACD/KOC (pH 5.5): 2409.70
    ACD/LogD (pH 7.4): 3.68
    ACD/BCF (pH 7.4): 366.06
    ACD/KOC (pH 7.4): 2368.25
    Polar Surface Area: 73 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 59.3±3.0 dyne/cm
    Molar Volume: 241.8±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-010  (Modified Grain method)
    Subcooled liquid VP: 4.13E-008 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):  1.453
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.030867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.319E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -9.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.589
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0711
   Biowin2 (Non-Linear Model)     :   0.9919
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0519  (months      )
   Biowin4 (Primary Survey Model) :   3.5011  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0746
   Biowin6 (MITI Non-Linear Model):   0.0183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7408
 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):  5.51E-006 Pa (4.13E-008 mm Hg)
  Log Koa (Koawin est  ): 13.589
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.545 
       Octanol/air (Koa) model:  9.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.9674 E-12 cm3/molecule-sec
      Half-Life =     0.223 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1881
      Log Koc:  3.274 

 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 = 2.741 (BCF = 550.6)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.62E+007  hours   (2.342E+006 days)
    Half-Life from Model Lake : 6.131E+008  hours   (2.555E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.00246         5.35         1000       
   Water     7.82            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.2             1.3e+004     0          
     Persistence Time: 3.04e+003 hr

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