ChemSpider 2D Image | N'-[(E)-(2-Hydroxy-1-naphthyl)methylene]nicotinohydrazide | C17H13N3O2

N'-[(E)-(2-Hydroxy-1-naphthyl)methylene]nicotinohydrazide

  • Molecular FormulaC17H13N3O2
  • Average mass291.304 Da
  • Monoisotopic mass291.100769 Da
  • ChemSpider ID12114746

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyridinecarboxylic acid, 2-[(1E)-(2-hydroxy-1-naphthalenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2-Hydroxy-1-naphthyl)methylen]nicotinohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(2-Hydroxy-1-naphthyl)methylene]nicotinohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Hydroxy-1-naphtyl)méthylène]nicotinohydrazide [French] [ACD/IUPAC Name]
(E)-N'-((2-hydroxynaphthalen-1-yl)methylene)nicotinohydrazide
1337999-42-4 [RN]
N'-[(1E)-(2-hydroxynaphthalen-1-yl)methylidene]pyridine-3-carbohydrazide
N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl]-3-pyridylcarboxamide
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]pyridine-3-carbohydrazide
Nicotinic acid (2-hydroxy-naphthalen-1-ylmethylene)-hydrazide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.654
    Molar Refractivity: 84.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 3.39
    ACD/BCF (pH 5.5): 221.67
    ACD/KOC (pH 5.5): 1657.39
    ACD/LogD (pH 7.4): 3.25
    ACD/BCF (pH 7.4): 159.46
    ACD/KOC (pH 7.4): 1192.22
    Polar Surface Area: 75 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 229.4±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-012  (Modified Grain method)
    Subcooled liquid VP: 1.14E-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):  141.4
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.212 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.470E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -15.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5701
   Biowin2 (Non-Linear Model)     :   0.1350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3976  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0514
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6367
 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):  1.52E-007 Pa (1.14E-009 mm Hg)
  Log Koa (Koawin est  ): 18.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.7 
       Octanol/air (Koa) model:  9.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.1114 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.385E+005
      Log Koc:  5.142 

 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 = 1.617 (BCF = 41.36)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.571E+014  hours   (6.547E+012 days)
    Half-Life from Model Lake : 1.714E+015  hours   (7.142E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       5.55e-008       1.93         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.298           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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