ChemSpider 2D Image | 2-Bromo-N-[(3-pyridinylmethyl)carbamothioyl]benzamide | C14H12BrN3OS

2-Bromo-N-[(3-pyridinylmethyl)carbamothioyl]benzamide

  • Molecular FormulaC14H12BrN3OS
  • Average mass350.234 Da
  • Monoisotopic mass348.988434 Da
  • ChemSpider ID1704639

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

2-Brom-N-[(3-pyridinylmethyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
2-Bromo-N-[(3-pyridinylmethyl)carbamothioyl]benzamide [ACD/IUPAC Name]
2-Bromo-N-[(3-pyridinylméthyl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-bromo-N-[[(3-pyridinylmethyl)amino]thioxomethyl]- [ACD/Index Name]
1-(2-Bromo-benzoyl)-3-pyridin-3-ylmethyl-thiourea
2-bromo-N-(pyridin-3-ylmethylcarbamothioyl)benzamide
2-bromo-N-[(pyridin-3-ylmethyl)carbamothioyl]benzamide
2-bromo-N-{[(3-pyridinylmethyl)amino]carbonothioyl}benzamide
3-(2-BROMOBENZOYL)-1-(PYRIDIN-3-YLMETHYL)THIOUREA
3-(2-BROMOBENZOYL)-1-[(PYRIDIN-3-YL)METHYL]THIOUREA
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02980765 [DBID]

    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: 1.667
    Molar Refractivity: 85.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.70
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 27.82
    ACD/KOC (pH 5.5): 365.58
    ACD/LogD (pH 7.4): 2.05
    ACD/BCF (pH 7.4): 18.99
    ACD/KOC (pH 7.4): 249.54
    Polar Surface Area: 86 Å2
    Polarizability: 34.0±0.5 10-24cm3
    Surface Tension: 64.2±3.0 dyne/cm
    Molar Volume: 230.2±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.81  (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):  287.2
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.281 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.846E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7362
   Biowin2 (Non-Linear Model)     :   0.5255
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9666  (months      )
   Biowin4 (Primary Survey Model) :   3.5810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0668
   Biowin6 (MITI Non-Linear Model):   0.0192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4294
 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  ): 15.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  771 
   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 =  79.2245 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.620 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    :  2177
      Log Koc:  3.338 

 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 = 1.674 (BCF = 47.16)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  9.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.171E+011  hours   (4.878E+009 days)
    Half-Life from Model Lake : 1.277E+012  hours   (5.321E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       2.03e-006       3.24         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.314           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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