ChemSpider 2D Image | 3-Bromo-N'-[(E)-(2-chlorophenyl)methylene]benzohydrazide | C14H10BrClN2O

3-Bromo-N'-[(E)-(2-chlorophenyl)methylene]benzohydrazide

  • Molecular FormulaC14H10BrClN2O
  • Average mass337.599 Da
  • Monoisotopic mass335.966492 Da
  • ChemSpider ID7919792

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Brom-N'-[(E)-(2-chlorphenyl)methylen]benzohydrazid [German] [ACD/IUPAC Name]
3-Bromo-N'-[(E)-(2-chlorophenyl)methylene]benzohydrazide [ACD/IUPAC Name]
3-Bromo-N'-[(E)-(2-chlorophényl)méthylène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-, 2-[(1E)-(2-chlorophenyl)methylene]hydrazide [ACD/Index Name]
3-Bromo-benzoic acid (2-chloro-benzylidene)-hydrazide
3-bromo-N'-[(E)-(2-chlorophenyl)methylidene]benzohydrazide
3-BROMO-N`-[(1E)-(2-CHLOROPHENYL)METHYLIDENE]BENZOHYDRAZIDE
benzoic acid, 3-bromo-, [(1E)-(2-chlorophenyl)methylene]hydrazide

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: 1.624
Molar Refractivity: 81.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.08
ACD/LogD (pH 5.5): 4.12
ACD/BCF (pH 5.5): 798.64
ACD/KOC (pH 5.5): 4160.09
ACD/LogD (pH 7.4): 4.12
ACD/BCF (pH 7.4): 798.60
ACD/KOC (pH 7.4): 4159.92
Polar Surface Area: 41 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 229.6±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-009  (Modified Grain method)
    Subcooled liquid VP: 3.43E-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):  1.517
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8923 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.769E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -8.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2941
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1105  (months      )
   Biowin4 (Primary Survey Model) :   3.0418  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0633
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2965
 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):  4.57E-005 Pa (3.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0656 
       Octanol/air (Koa) model:  0.889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.703 
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6080 E-12 cm3/molecule-sec
      Half-Life =     1.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.772 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.979E+004
      Log Koc:  4.296 

 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 = 2.623 (BCF = 419.8)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.63E+006  hours   (3.179E+005 days)
    Half-Life from Model Lake : 8.323E+007  hours   (3.468E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.00272         26.7         1000       
   Water     8.05            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.21            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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