ChemSpider 2D Image | (2E)-2-(2-Bromobenzylidene)-N-phenylhydrazinecarboxamide | C14H12BrN3O

(2E)-2-(2-Bromobenzylidene)-N-phenylhydrazinecarboxamide

  • Molecular FormulaC14H12BrN3O
  • Average mass318.169 Da
  • Monoisotopic mass317.016357 Da
  • ChemSpider ID4506855

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(2-Brombenzyliden)-N-phenylhydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-2-(2-Bromobenzylidene)-N-phenylhydrazinecarboxamide [ACD/IUPAC Name]
(2E)-2-(2-Bromobenzylidène)-N-phénylhydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, 2-[(2-bromophenyl)methylene]-N-phenyl-, (2E)- [ACD/Index Name]
1-[(E)-[(2-BROMOPHENYL)METHYLIDENE]AMINO]-3-PHENYLUREA
2-bromobenzaldehyde N-phenylsemicarbazone
6262-59-5 [RN]
AC1NT94H

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: 1.625
Molar Refractivity: 79.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 619.54
ACD/KOC (pH 5.5): 3468.57
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 612.99
ACD/KOC (pH 7.4): 3431.85
Polar Surface Area: 53 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 225.0±7.0 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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-008  (Modified Grain method)
    Subcooled liquid VP: 9.97E-007 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):  2.538
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6544 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.503E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -9.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6138
   Biowin2 (Non-Linear Model)     :   0.1997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3821  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2401  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0034
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2285
 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):  0.000133 Pa (9.97E-007 mm Hg)
  Log Koa (Koawin est  ): 13.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0226 
       Octanol/air (Koa) model:  5.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.449 
       Mackay model           :  0.644 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0750 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.727 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6995
      Log Koc:  3.845 

 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 = 2.526 (BCF = 335.7)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.037E+007  hours   (2.515E+006 days)
    Half-Life from Model Lake : 6.585E+008  hours   (2.744E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.000254        5.45         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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