ChemSpider 2D Image | N'-[(E)-(3-Bromo-5-chloro-2-hydroxyphenyl)methylene]nicotinohydrazide | C13H9BrClN3O2

N'-[(E)-(3-Bromo-5-chloro-2-hydroxyphenyl)methylene]nicotinohydrazide

  • Molecular FormulaC13H9BrClN3O2
  • Average mass354.586 Da
  • Monoisotopic mass352.956665 Da
  • ChemSpider ID21347898

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarboxylic acid, 2-[(1E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(3-Brom-5-chlor-2-hydroxyphenyl)methylen]nicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3-Bromo-5-chloro-2-hydroxyphenyl)methylene]nicotinohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Bromo-5-chloro-2-hydroxyphényl)méthylène]nicotinohydrazide [French] [ACD/IUPAC Name]
(E)-N'-(3-bromo-5-chloro-2-hydroxybenzylidene)nicotinohydrazide
1352755-31-7 [RN]
C13H9BrClN3O2
N'-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]pyridine-3-carbohydrazide
N`-[(1E)-(3-BROMO-5-CHLORO-2-HYDROXYPHENYL)METHYLIDENE]PYRIDINE-3-CARBOHYDRAZIDE
Nicotinic acid (3-bromo-5-chloro-2-hydroxy-benzylidene)-hydrazide

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 80.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.70
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 244.13
    ACD/KOC (pH 5.5): 1685.69
    ACD/LogD (pH 7.4): 2.32
    ACD/BCF (pH 7.4): 17.23
    ACD/KOC (pH 7.4): 118.95
    Polar Surface Area: 75 Å2
    Polarizability: 31.9±0.5 10-24cm3
    Surface Tension: 56.1±7.0 dyne/cm
    Molar Volume: 215.5±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-011  (Modified Grain method)
    Subcooled liquid VP: 4.43E-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):  29.44
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.417E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -15.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2472
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9152  (months      )
   Biowin4 (Primary Survey Model) :   3.0382  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0995
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6161
 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):  5.91E-007 Pa (4.43E-009 mm Hg)
  Log Koa (Koawin est  ): 18.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08 
       Octanol/air (Koa) model:  7.33E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3275 E-12 cm3/molecule-sec
      Half-Life =     1.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.272E+004
      Log Koc:  4.515 

 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 = 1.493 (BCF = 31.09)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.742E+013  hours   (2.393E+012 days)
    Half-Life from Model Lake : 6.264E+014  hours   (2.61E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       2.61e-008       27.5         1000       
   Water     9.47            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.587           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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