ChemSpider 2D Image | N'-[(E)-(5-Bromo-2-hydroxyphenyl)methylene]nicotinohydrazide | C13H10BrN3O2

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

  • Molecular FormulaC13H10BrN3O2
  • Average mass320.141 Da
  • Monoisotopic mass318.995636 Da
  • ChemSpider ID12113913

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarboxylic acid, 2-[(1E)-(5-bromo-2-hydroxyphenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(5-Brom-2-hydroxyphenyl)methylen]nicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(5-Bromo-2-hydroxyphenyl)methylene]nicotinohydrazide [ACD/IUPAC Name]
N'-[(E)-(5-Bromo-2-hydroxyphényl)méthylène]nicotinohydrazide [French] [ACD/IUPAC Name]
N'-[(E)-(5-Bromo-2-hydroxyphenyl)methylidene]nicotinohydrazide
(E)-N'-(5-bromo-2-hydroxybenzylidene)nicotinohydrazide
1779505-37-1 [RN]
INP-0404
MFCD00431145
N'-(5-bromo-2-hydroxybenzylidene)nicotinohydrazide [ACD/IUPAC Name]
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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: 1.656
Molar Refractivity: 75.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.54
ACD/KOC (pH 5.5): 698.46
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 36.24
ACD/KOC (pH 7.4): 380.47
Polar Surface Area: 75 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 206.2±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 1.44E-008 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):  168.1
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  349.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.811E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -14.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4460
   Biowin2 (Non-Linear Model)     :   0.0190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1979  (months      )
   Biowin4 (Primary Survey Model) :   3.2533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0050
   Biowin6 (MITI Non-Linear Model):   0.0166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9229
 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):  1.92E-006 Pa (1.44E-008 mm Hg)
  Log Koa (Koawin est  ): 17.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.56 
       Octanol/air (Koa) model:  1.22E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.4121 E-12 cm3/molecule-sec
      Half-Life =     0.551 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.987 (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 = 1.396 (BCF = 24.91)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.045E+013  hours   (1.685E+012 days)
    Half-Life from Model Lake : 4.412E+014  hours   (1.839E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.17e-008       13.2         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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