ChemSpider 2D Image | 2-(4-Bromobenzoyl)-N-(3-methylphenyl)hydrazinecarboxamide | C15H14BrN3O2

2-(4-Bromobenzoyl)-N-(3-methylphenyl)hydrazinecarboxamide

  • Molecular FormulaC15H14BrN3O2
  • Average mass348.195 Da
  • Monoisotopic mass347.026947 Da
  • ChemSpider ID734963

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

2-(4-Brombenzoyl)-N-(3-methylphenyl)hydrazincarboxamid [German] [ACD/IUPAC Name]
2-(4-Bromobenzoyl)-N-(3-methylphenyl)hydrazinecarboxamide [ACD/IUPAC Name]
2-(4-Bromobenzoyl)-N-(3-méthylphényl)hydrazinecarboxamide [French] [ACD/IUPAC Name]
Benzoic acid, 4-bromo-, 2-[[(3-methylphenyl)amino]carbonyl]hydrazide [ACD/Index Name]
(4-bromophenyl)-N-{[N-(3-methylphenyl)carbamoyl]amino}carboxamide
1-[(4-bromobenzoyl)amino]-3-(3-methylphenyl)urea
2-[(4-bromophenyl)carbonyl]-N-(3-methylphenyl)hydrazinecarboxamide
445006-70-2 [RN]
4-BROMO-N-{[(3-METHYLPHENYL)CARBAMOYL]AMINO}BENZAMIDE
AC1LHOC9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40708603 [DBID]
ZINC00371137 [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: 1.656
    Molar Refractivity: 85.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.43
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.77
    ACD/KOC (pH 5.5): 626.85
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 54.80
    ACD/KOC (pH 7.4): 605.10
    Polar Surface Area: 70 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 56.4±3.0 dyne/cm
    Molar Volume: 232.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-011  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  5.114
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.225E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -14.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5261
   Biowin2 (Non-Linear Model)     :   0.0458
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2188  (months      )
   Biowin4 (Primary Survey Model) :   3.1233  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4228
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  6.85E-007 Pa (5.14E-009 mm Hg)
  Log Koa (Koawin est  ): 17.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38 
       Octanol/air (Koa) model:  1.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.1177 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1158
      Log Koc:  3.064 

 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 = 2.090 (BCF = 123)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.61E+012  hours   (1.921E+011 days)
    Half-Life from Model Lake : 5.029E+013  hours   (2.095E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       2.93e-007       2.15         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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