ChemSpider 2D Image | 3-Chloro-N'-[(E)-(2-hydroxy-1-naphthyl)methylene]benzohydrazide | C18H13ClN2O2

3-Chloro-N'-[(E)-(2-hydroxy-1-naphthyl)methylene]benzohydrazide

  • Molecular FormulaC18H13ClN2O2
  • Average mass324.761 Da
  • Monoisotopic mass324.066559 Da
  • ChemSpider ID12569715

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Chlor-N'-[(E)-(2-hydroxy-1-naphthyl)methylen]benzohydrazid [German] [ACD/IUPAC Name]
3-Chloro-N'-[(E)-(2-hydroxy-1-naphthyl)methylene]benzohydrazide [ACD/IUPAC Name]
3-Chloro-N'-[(E)-(2-hydroxy-1-naphtyl)méthylène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 3-chloro-, 2-[(1E)-(2-hydroxy-1-naphthalenyl)methylene]hydrazide [ACD/Index Name]
(E)-3-chloro-N'-((2-hydroxynaphthalen-1-yl)methylene)benzohydrazide
3-Chloro-benzoic acid (2-hydroxy-naphthalen-1-ylmethylene)-hydrazide
3-chloro-N'-[(1E)-(2-hydroxy-1-naphthyl)methylene]benzohydrazide
3-chloro-N'-[(2-hydroxy-1-naphthyl)methylene]benzohydrazide [ACD/IUPAC Name]
3-chloro-N'-[(E)-(2-hydroxy-1-naphthyl)methylidene]benzohydrazide
3-chloro-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide
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: 1.641
    Molar Refractivity: 90.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.67
    ACD/LogD (pH 5.5): 4.70
    ACD/BCF (pH 5.5): 2197.70
    ACD/KOC (pH 5.5): 8575.81
    ACD/LogD (pH 7.4): 4.58
    ACD/BCF (pH 7.4): 1667.47
    ACD/KOC (pH 7.4): 6506.76
    Polar Surface Area: 62 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 49.9±7.0 dyne/cm
    Molar Volume: 250.1±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-012  (Modified Grain method)
    Subcooled liquid VP: 4.88E-010 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):  2.447
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.763E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -12.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5263
   Biowin2 (Non-Linear Model)     :   0.0624
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3313  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1112
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4067
 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):  6.51E-008 Pa (4.88E-010 mm Hg)
  Log Koa (Koawin est  ): 17.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.1 
       Octanol/air (Koa) model:  1.15E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.3522 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.963 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    :  2.243E+005
      Log Koc:  5.351 

 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 = 3.028 (BCF = 1066)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.931E+011  hours   (1.221E+010 days)
    Half-Life from Model Lake : 3.197E+012  hours   (1.332E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       6.26e-005       1.93         1000       
   Water     8.86            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 2.14e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement