ChemSpider 2D Image | N-[(4-Iodo-2-methylphenyl)carbamothioyl]-4-(2-methyl-2-propanyl)benzamide | C19H21IN2OS

N-[(4-Iodo-2-methylphenyl)carbamothioyl]-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC19H21IN2OS
  • Average mass452.352 Da
  • Monoisotopic mass452.041931 Da
  • ChemSpider ID2185644

More details:

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

Benzamide, 4-(1,1-dimethylethyl)-N-[[(4-iodo-2-methylphenyl)amino]thioxomethyl]- [ACD/Index Name]
N-[(4-Iod-2-methylphenyl)carbamothioyl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[(4-Iodo-2-methylphenyl)carbamothioyl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[(4-Iodo-2-méthylphényl)carbamothioyl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
1-(4-tert-Butyl-benzoyl)-3-(4-iodo-2-methyl-phenyl)-thiourea
1-(4-TERT-BUTYLBENZOYL)-3-(4-IODO-2-METHYLPHENYL)THIOUREA
432003-40-2 [RN]
4-tert-butyl-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
4-tert-butyl-N-{[(4-iodo-2-methylphenyl)amino]carbonothioyl}benzamide

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.663
    Molar Refractivity: 112.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.39
    ACD/LogD (pH 5.5): 5.34
    ACD/BCF (pH 5.5): 6679.54
    ACD/KOC (pH 5.5): 19023.64
    ACD/LogD (pH 7.4): 5.32
    ACD/BCF (pH 7.4): 6469.02
    ACD/KOC (pH 7.4): 18424.07
    Polar Surface Area: 73 Å2
    Polarizability: 44.6±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 303.7±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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.8E-009 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):  0.001261
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1645e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.720E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -8.821  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.911
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0646
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7592  (months      )
   Biowin4 (Primary Survey Model) :   3.2569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5965
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9124
 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):  2.4E-007 Pa (1.8E-009 mm Hg)
  Log Koa (Koawin est  ): 15.911
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.5 
       Octanol/air (Koa) model:  2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3273 E-12 cm3/molecule-sec
      Half-Life =     0.391 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3035
      Log Koc:  3.482 

 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 = 4.682 (BCF = 4.812e+004)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.375E+007  hours   (1.406E+006 days)
    Half-Life from Model Lake : 3.681E+008  hours   (1.534E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.0304          9.39         1000       
   Water     1.36            1.44e+003    1000       
   Soil      38.5            2.88e+003    1000       
   Sediment  60.1            1.3e+004     0          
     Persistence Time: 5.48e+003 hr

    Click to predict properties on the Chemicalize site


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