ChemSpider 2D Image | N'-[(E)-(2-Hydroxy-1-naphthyl)methylene]-3-methylbenzohydrazide | C19H16N2O2

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

  • Molecular FormulaC19H16N2O2
  • Average mass304.342 Da
  • Monoisotopic mass304.121185 Da
  • ChemSpider ID12589044

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 3-methyl-, 2-[(1E)-(2-hydroxy-1-naphthalenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(2-Hydroxy-1-naphthyl)methylen]-3-methylbenzohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(2-Hydroxy-1-naphthyl)methylene]-3-methylbenzohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-Hydroxy-1-naphtyl)méthylène]-3-méthylbenzohydrazide [French] [ACD/IUPAC Name]
3-Methyl-benzoic acid (2-hydroxy-naphthalen-1-ylmethylene)-hydrazide
MFCD00301251
N-[(1E)-2-(2-hydroxynaphthyl)-1-azavinyl](3-methylphenyl)carboxamide
N'-[(2-hydroxy-1-naphthyl)methylene]-3-methylbenzohydrazide [ACD/IUPAC Name]
N'-[(E)-(2-hydroxynaphthalen-1-yl)methylidene]-3-methylbenzohydrazide
N`-[(1E)-(2-HYDROXYNAPHTHALEN-1-YL)METHYLIDENE]-3-METHYLBENZOHYDRAZIDE

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 90.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1561.64
ACD/KOC (pH 5.5): 6720.04
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1392.24
ACD/KOC (pH 7.4): 5991.09
Polar Surface Area: 62 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 256.0±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.68E-012  (Modified Grain method)
    Subcooled liquid VP: 7.67E-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):  3.909
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.819E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -12.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7731
   Biowin2 (Non-Linear Model)     :   0.5430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0152
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3762
 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):  1.02E-007 Pa (7.67E-010 mm Hg)
  Log Koa (Koawin est  ): 17.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.3 
       Octanol/air (Koa) model:  6.15E+004 
   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 = 135.0890 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.950 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    :  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 = 2.953 (BCF = 897.7)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.36E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.906E+011  hours   (7.94E+009 days)
    Half-Life from Model Lake : 2.079E+012  hours   (8.662E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       5.99e-005       1.9          1000       
   Water     9.26            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  11.9            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

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