ChemSpider 2D Image | N'-[(1E)-1-(2-Naphthyl)ethylidene]-3-nitrobenzohydrazide | C19H15N3O3

N'-[(1E)-1-(2-Naphthyl)ethylidene]-3-nitrobenzohydrazide

  • Molecular FormulaC19H15N3O3
  • Average mass333.341 Da
  • Monoisotopic mass333.111328 Da
  • ChemSpider ID7856859

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 3-nitro-, 2-[(1E)-1-(2-naphthalenyl)ethylidene]hydrazide [ACD/Index Name]
N'-[(1E)-1-(2-Naphthyl)ethyliden]-3-nitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-(2-Naphthyl)ethylidene]-3-nitrobenzohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(2-Naphtyl)éthylidène]-3-nitrobenzohydrazide [French] [ACD/IUPAC Name]
316136-80-8 [RN]
3-Nitro-benzoic acid (1-naphthalen-2-yl-ethylidene)-hydrazide
3-nitro-N'-[1-(2-naphthyl)ethylidene]benzohydrazide
MFCD00510395
N-((1E)-2-(2-naphthyl)-1-azaprop-1-enyl)(3-nitrophenyl)carboxamide
N'-[(1E)-1-(naphthalen-2-yl)ethylidene]-3-nitrobenzohydrazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/09396036 [DBID]

    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: 1.638
    Molar Refractivity: 94.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.12
    ACD/LogD (pH 5.5): 3.92
    ACD/BCF (pH 5.5): 566.27
    ACD/KOC (pH 5.5): 3252.49
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 566.17
    ACD/KOC (pH 7.4): 3251.95
    Polar Surface Area: 87 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 51.3±7.0 dyne/cm
    Molar Volume: 264.1±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) =  4.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-011  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  0.1946
       log Kow used: 4.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.14273 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.133E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.93  (KowWin est)
  Log Kaw used:  -11.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.931
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2838
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2929  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2584  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3764
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5073
 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):  3.13E-007 Pa (2.35E-009 mm Hg)
  Log Koa (Koawin est  ): 15.931
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57 
       Octanol/air (Koa) model:  2.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4770 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.565E+005
      Log Koc:  5.194 

 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 = 3.098 (BCF = 1255)
       log Kow used: 4.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.381E+009  hours   (1.825E+008 days)
    Half-Life from Model Lake : 4.779E+010  hours   (1.991E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              75.36  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.70  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       0.000873        4.8          1000       
   Water     8.49            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  16.7            8.1e+003     0          
     Persistence Time: 2.19e+003 hr

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