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Search term: IVAXOZBDCLFJFF-YDZHTSKRSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-Hydroxy-N'-[(E)-(2-hydroxy-1-naphthyl)methylene]-2-naphthohydrazide | C22H16N2O3

3-Hydroxy-N'-[(E)-(2-hydroxy-1-naphthyl)methylene]-2-naphthohydrazide

  • Molecular FormulaC22H16N2O3
  • Average mass356.374 Da
  • Monoisotopic mass356.116089 Da
  • ChemSpider ID12569833

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Naphthalenecarboxylic acid, 3-hydroxy-, 2-[(1E)-(2-hydroxy-1-naphthalenyl)methylene]hydrazide [ACD/Index Name]
3-Hydroxy-N'-[(E)-(2-hydroxy-1-naphthyl)methylen]-2-naphthohydrazid [German] [ACD/IUPAC Name]
3-Hydroxy-N'-[(E)-(2-hydroxy-1-naphthyl)methylene]-2-naphthohydrazide [ACD/IUPAC Name]
3-Hydroxy-N'-[(E)-(2-hydroxy-1-naphtyl)méthylène]-2-naphtohydrazide [French] [ACD/IUPAC Name]
3-hydroxy-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]naphthalene-2-carbohydrazide
(E)-3-hydroxy-N'-((2-hydroxynaphthalen-1-yl)methylene)-2-naphthohydrazide
2-naphthalenecarboxylic acid, 3-hydroxy-, [(1E)-(2-hydroxy-1-naphthalenyl)methylene]hydrazide
2-naphthalenecarboxylic acid, 3-hydroxy-, [(2-hydroxy-1-naphthalenyl)methylene]hydrazide
3-hydroxy-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]-2-naphthohydrazide
3-hydroxy-N'-[(2-hydroxy-1-naphthyl)methylene]-2-naphthohydrazide [ACD/IUPAC Name]
More...

    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: 1.671
    Molar Refractivity: 102.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.31
    ACD/LogD (pH 5.5): 5.93
    ACD/BCF (pH 5.5): 18911.91
    ACD/KOC (pH 5.5): 40008.29
    ACD/LogD (pH 7.4): 5.76
    ACD/BCF (pH 7.4): 12764.33
    ACD/KOC (pH 7.4): 27003.04
    Polar Surface Area: 82 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 273.8±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) =  5.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-016  (Modified Grain method)
    Subcooled liquid VP: 1.67E-013 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):  0.02407
       log Kow used: 5.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.013E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.67  (KowWin est)
  Log Kaw used:  -14.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.265
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8095
   Biowin2 (Non-Linear Model)     :   0.4416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1308
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1145
 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):  2.23E-011 Pa (1.67E-013 mm Hg)
  Log Koa (Koawin est  ): 20.265
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+005 
       Octanol/air (Koa) model:  4.52E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 178.8428 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.718 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.543E+006
      Log Koc:  6.405 

 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 = 3.666 (BCF = 4632)
       log Kow used: 5.67 (estimated)

 Volatilization from Water:
    Henry LC:  6.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.78E+013  hours   (7.416E+011 days)
    Half-Life from Model Lake : 1.942E+014  hours   (8.09E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.33  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       0.00258         1.44         1000       
   Water     4.7             900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  41              8.1e+003     0          
     Persistence Time: 2.87e+003 hr

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