ChemSpider 2D Image | 3-Bromo-N'-[(E)-(5-bromo-2-hydroxyphenyl)methylene]benzohydrazide | C14H10Br2N2O2

3-Bromo-N'-[(E)-(5-bromo-2-hydroxyphenyl)methylene]benzohydrazide

  • Molecular FormulaC14H10Br2N2O2
  • Average mass398.049 Da
  • Monoisotopic mass395.910889 Da
  • ChemSpider ID12666303

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Brom-N'-[(E)-(5-brom-2-hydroxyphenyl)methylen]benzohydrazid [German] [ACD/IUPAC Name]
3-Bromo-N'-[(E)-(5-bromo-2-hydroxyphenyl)methylene]benzohydrazide [ACD/IUPAC Name]
3-Bromo-N'-[(E)-(5-bromo-2-hydroxyphényl)méthylène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-, 2-[(1E)-(5-bromo-2-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
(E)-3-bromo-N'-(5-bromo-2-hydroxybenzylidene)benzohydrazide
1139877-15-8 [RN]
3-Bromo-benzoic acid (5-bromo-2-hydroxy-benzylidene)-hydrazide
3-bromo-N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]benzohydrazide
3-BROMO-N`-[(1E)-(5-BROMO-2-HYDROXYPHENYL)METHYLIDENE]BENZOHYDRAZIDE
benzoic acid, 3-bromo-, [(1E)-(5-bromo-2-hydroxyphenyl)methylene]hydrazide

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.659
    Molar Refractivity: 84.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.59
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 889.68
    ACD/KOC (pH 5.5): 4488.33
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 650.91
    ACD/KOC (pH 7.4): 3283.74
    Polar Surface Area: 62 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 230.1±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-011  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  0.9507
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -12.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4532
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1039  (months      )
   Biowin4 (Primary Survey Model) :   3.0061  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0265
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2819
 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):  3.91E-007 Pa (2.93E-009 mm Hg)
  Log Koa (Koawin est  ): 17.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68 
       Octanol/air (Koa) model:  4.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5921 E-12 cm3/molecule-sec
      Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.205E+004
      Log Koc:  4.506 

 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 = 2.597 (BCF = 395.2)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.479E+011  hours   (6.161E+009 days)
    Half-Life from Model Lake : 1.613E+012  hours   (6.721E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       1.4e-005        13.1         1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

    Click to predict properties on the Chemicalize site


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