ChemSpider 2D Image | N-(Benzylcarbamothioyl)-4-(2-methyl-2-propanyl)benzamide | C19H22N2OS

N-(Benzylcarbamothioyl)-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC19H22N2OS
  • Average mass326.456 Da
  • Monoisotopic mass326.145294 Da
  • ChemSpider ID727744

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

Benzamide, 4-(1,1-dimethylethyl)-N-[[(phenylmethyl)amino]thioxomethyl]- [ACD/Index Name]
N-(Benzylcarbamothioyl)-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-(Benzylcarbamothioyl)-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-(Benzylcarbamothioyl)-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
[4-(tert-butyl)phenyl]-N-{[benzylamino]thioxomethyl}carboxamide
1-Benzyl-3-(4-tert-butyl-benzoyl)-thiourea
1-BENZYL-3-(4-TERT-BUTYLBENZOYL)THIOUREA
642981-73-5 [RN]
MFCD03590032
N-(benzylcarbamothioyl)-4-tert-butylbenzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41561776 [DBID]
ZINC00358813 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.599
    Molar Refractivity: 98.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.53
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 514.81
    ACD/KOC (pH 5.5): 3037.77
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 501.37
    ACD/KOC (pH 7.4): 2958.50
    Polar Surface Area: 73 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 287.5±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-010  (Modified Grain method)
    Subcooled liquid VP: 3.18E-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):  0.26
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.64E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.485E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -8.722  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9566
   Biowin2 (Non-Linear Model)     :   0.9788
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1792  (months      )
   Biowin4 (Primary Survey Model) :   3.6390  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0813
   Biowin6 (MITI Non-Linear Model):   0.0238
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5206
 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):  4.24E-006 Pa (3.18E-008 mm Hg)
  Log Koa (Koawin est  ): 14.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.708 
       Octanol/air (Koa) model:  25.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.4491 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9398
      Log Koc:  3.973 

 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 = 3.374 (BCF = 2365)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.64E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.28E+007  hours   (9.499E+005 days)
    Half-Life from Model Lake : 2.487E+008  hours   (1.036E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       0.00564         2.97         1000       
   Water     5.15            1.44e+003    1000       
   Soil      65.8            2.88e+003    1000       
   Sediment  29.1            1.3e+004     0          
     Persistence Time: 3.71e+003 hr

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