ChemSpider 2D Image | 3-Bromo-N'-[(Z)-phenyl(4-pyridinyl)methylene]benzohydrazide | C19H14BrN3O

3-Bromo-N'-[(Z)-phenyl(4-pyridinyl)methylene]benzohydrazide

  • Molecular FormulaC19H14BrN3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5265760

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Brom-N'-[(Z)-phenyl(4-pyridinyl)methylen]benzohydrazid [German] [ACD/IUPAC Name]
3-Bromo-N'-[(Z)-phenyl(4-pyridinyl)methylene]benzohydrazide [ACD/IUPAC Name]
3-Bromo-N'-[(Z)-phényl(4-pyridinyl)méthylène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-bromo-, 2-[(1Z)-phenyl-4-pyridinylmethylene]hydrazide [ACD/Index Name]
331655-34-6 [RN]
3-Bromo-benzoic acid (phenyl-pyridin-4-yl-methylene)-hydrazide
3-bromo-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
3-bromo-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
3-BROMO-N`-[(1Z)-PHENYL(PYRIDIN-4-YL)METHYLIDENE]BENZOHYDRAZIDE
AC1NTUJ9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40129458 [DBID]
BAS 00258818 [DBID]
ZINC00793680 [DBID]

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.01E-011  (Modified Grain method)
    Subcooled liquid VP: 6.74E-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):  0.2881
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.01E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.701E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -12.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4297
   Biowin2 (Non-Linear Model)     :   0.0197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0307  (months      )
   Biowin4 (Primary Survey Model) :   3.1318  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1790
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4547
 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):  8.99E-007 Pa (6.74E-009 mm Hg)
  Log Koa (Koawin est  ): 16.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34 
       Octanol/air (Koa) model:  2.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1283 E-12 cm3/molecule-sec
      Half-Life =     0.961 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.616E+005
      Log Koc:  5.664 

 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 = 3.040 (BCF = 1097)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.68E+010  hours   (2.367E+009 days)
    Half-Life from Model Lake : 6.196E+011  hours   (2.582E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       1.6e-005        23.1         1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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