ChemSpider 2D Image | N-{[4-(4-Chlorophenoxy)phenyl]carbamothioyl}benzamide | C20H15ClN2O2S

N-{[4-(4-Chlorophenoxy)phenyl]carbamothioyl}benzamide

  • Molecular FormulaC20H15ClN2O2S
  • Average mass382.863 Da
  • Monoisotopic mass382.054260 Da
  • ChemSpider ID1128861

More details:

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

Benzamide, N-[[[4-(4-chlorophenoxy)phenyl]amino]thioxomethyl]- [ACD/Index Name]
N-[[4-(4-chlorophenoxy)anilino]-sulfanylidenemethyl]benzamide
N-{[4-(4-Chlorophenoxy)phenyl]carbamothioyl}benzamide [ACD/IUPAC Name]
N-{[4-(4-Chlorophénoxy)phényl]carbamothioyl}benzamide [French] [ACD/IUPAC Name]
N-{[4-(4-Chlorphenoxy)phenyl]carbamothioyl}benzamid [German] [ACD/IUPAC Name]
1-Benzoyl-3-[4-(4-chloro-phenoxy)-phenyl]-thiourea
347339-99-5 [RN]
3-BENZOYL-1-[4-(4-CHLOROPHENOXY)PHENYL]THIOUREA
N-({[4-(4-chlorophenoxy)phenyl]amino}carbonothioyl)benzamide
N-[[4-(4-chlorophenoxy)phenyl]carbamothioyl]benzamide

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

MLS000573007 [DBID]
SMR000194708 [DBID]
ZINC01183942 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.692
    Molar Refractivity: 107.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.44
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1744.07
    ACD/KOC (pH 5.5): 7271.28
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1467.68
    ACD/KOC (pH 7.4): 6119.00
    Polar Surface Area: 82 Å2
    Polarizability: 42.7±0.5 10-24cm3
    Surface Tension: 61.8±3.0 dyne/cm
    Molar Volume: 281.2±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    Subcooled liquid VP: 5.65E-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):  0.02102
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00094203 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.06E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.824E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -10.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0632
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0020  (months      )
   Biowin4 (Primary Survey Model) :   3.6229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1346
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5463
 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):  7.53E-008 Pa (5.65E-010 mm Hg)
  Log Koa (Koawin est  ): 16.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.8 
       Octanol/air (Koa) model:  9.79E+003 
   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 =  42.0414 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.053 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    :  3993
      Log Koc:  3.601 

 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 = 4.051 (BCF = 1.124e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  9.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.264E+009  hours   (5.269E+007 days)
    Half-Life from Model Lake : 1.379E+010  hours   (5.748E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.00519         6.11         1000       
   Water     2.08            1.44e+003    1000       
   Soil      47              2.88e+003    1000       
   Sediment  50.9            1.3e+004     0          
     Persistence Time: 5.33e+003 hr

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