ChemSpider 2D Image | N-[(5-Bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-(2-methyl-2-propanyl)benzamide | C18H20BrN3OS

N-[(5-Bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-(2-methyl-2-propanyl)benzamide

  • Molecular FormulaC18H20BrN3OS
  • Average mass406.340 Da
  • Monoisotopic mass405.051025 Da
  • ChemSpider ID878178

More details:

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

Benzamide, N-[[(5-bromo-6-methyl-2-pyridinyl)amino]thioxomethyl]-4-(1,1-dimethylethyl)- [ACD/Index Name]
N-[(5-Brom-6-methyl-2-pyridinyl)carbamothioyl]-4-(2-methyl-2-propanyl)benzamid [German] [ACD/IUPAC Name]
N-[(5-Bromo-6-methyl-2-pyridinyl)carbamothioyl]-4-(2-methyl-2-propanyl)benzamide [ACD/IUPAC Name]
N-[(5-Bromo-6-méthyl-2-pyridinyl)carbamothioyl]-4-(2-méthyl-2-propanyl)benzamide [French] [ACD/IUPAC Name]
1-(5-Bromo-6-methyl-pyridin-2-yl)-3-(4-tert-butyl-benzoyl)-thiourea
3-(5-BROMO-6-METHYLPYRIDIN-2-YL)-1-(4-TERT-BUTYLBENZOYL)THIOUREA
638142-96-8 [RN]
AC1LKFJ3
AGN-PC-0JZFNH
AKOS000469401
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41999787 [DBID]
ZINC00679561 [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: 1.644
    Molar Refractivity: 105.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.03
    ACD/LogD (pH 5.5): 4.52
    ACD/BCF (pH 5.5): 1592.81
    ACD/KOC (pH 5.5): 6814.68
    ACD/LogD (pH 7.4): 4.45
    ACD/BCF (pH 7.4): 1372.02
    ACD/KOC (pH 7.4): 5870.07
    Polar Surface Area: 86 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 291.0±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) =  5.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.51E-011  (Modified Grain method)
    Subcooled liquid VP: 3.83E-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):  0.04373
       log Kow used: 5.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.069E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.63  (KowWin est)
  Log Kaw used:  -11.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.099
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5802
   Biowin2 (Non-Linear Model)     :   0.1369
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5556  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0494
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1759
 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):  5.11E-007 Pa (3.83E-009 mm Hg)
  Log Koa (Koawin est  ): 17.099
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.87 
       Octanol/air (Koa) model:  3.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1106 E-12 cm3/molecule-sec
      Half-Life =     0.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (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 = 3.633 (BCF = 4297)
       log Kow used: 5.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.42E+010  hours   (5.918E+008 days)
    Half-Life from Model Lake : 1.549E+011  hours   (6.456E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.71  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.96  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       3.42e-005       15.9         1000       
   Water     1.74            4.32e+003    1000       
   Soil      67.8            8.64e+003    1000       
   Sediment  30.5            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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