ChemSpider 2D Image | N-[(2-Bromo-4-methylphenyl)carbamothioyl]nicotinamide | C14H12BrN3OS

N-[(2-Bromo-4-methylphenyl)carbamothioyl]nicotinamide

  • Molecular FormulaC14H12BrN3OS
  • Average mass350.234 Da
  • Monoisotopic mass348.988434 Da
  • ChemSpider ID1103735

More details:

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

3-Pyridinecarboxamide, N-[[(2-bromo-4-methylphenyl)amino]thioxomethyl]- [ACD/Index Name]
N-[(2-Brom-4-methylphenyl)carbamothioyl]nicotinamid [German] [ACD/IUPAC Name]
N-[(2-Bromo-4-methylphenyl)carbamothioyl]nicotinamide [ACD/IUPAC Name]
N-[(2-Bromo-4-méthylphényl)carbamothioyl]nicotinamide [French] [ACD/IUPAC Name]
1-(2-Bromo-4-methyl-phenyl)-3-(pyridine-3-carbonyl)-thiourea
3-(2-BROMO-4-METHYLPHENYL)-1-(PYRIDINE-3-CARBONYL)THIOUREA
496772-49-7 [RN]
N-[(2-bromo-4-methylphenyl)carbamothioyl]pyridine-3-carboxamide
N-{[(2-bromo-4-methylphenyl)amino]carbonothioyl}nicotinamide
N-{[(2-bromo-4-methylphenyl)amino]thioxomethyl}-3-pyridylcarboxamide

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

ZINC01144687 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.703
    Molar Refractivity: 87.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.88
    ACD/LogD (pH 5.5): 2.68
    ACD/BCF (pH 5.5): 63.77
    ACD/KOC (pH 5.5): 676.86
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 25.19
    ACD/KOC (pH 7.4): 267.37
    Polar Surface Area: 86 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 67.7±3.0 dyne/cm
    Molar Volume: 224.3±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-010  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  4.126
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9932 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.373E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -11.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7909
   Biowin2 (Non-Linear Model)     :   0.6635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8918  (months      )
   Biowin4 (Primary Survey Model) :   3.5125  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1557
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6984
 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):  3.92E-006 Pa (2.94E-008 mm Hg)
  Log Koa (Koawin est  ): 15.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9612 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  425.3
      Log Koc:  2.629 

 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 = 2.163 (BCF = 145.5)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.403E+010  hours   (1.418E+009 days)
    Half-Life from Model Lake : 3.712E+011  hours   (1.547E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       6.6e-006        12.2         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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