ChemSpider 2D Image | N'-[(Z)-(2-Oxo-1(2H)-naphthalenylidene)methyl]benzohydrazide | C18H14N2O2

N'-[(Z)-(2-Oxo-1(2H)-naphthalenylidene)methyl]benzohydrazide

  • Molecular FormulaC18H14N2O2
  • Average mass290.316 Da
  • Monoisotopic mass290.105530 Da
  • ChemSpider ID4540749
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzoic acid, 2-[(Z)-(2-oxo-1(2H)-naphthalenylidene)methyl]hydrazide [ACD/Index Name]
N'-[(Z)-(2-Oxo-1(2H)-naphtalénylidène)méthyl]benzohydrazide [French] [ACD/IUPAC Name]
N'-[(Z)-(2-Oxo-1(2H)-naphthalenylidene)methyl]benzohydrazide [ACD/IUPAC Name]
N'-[(Z)-(2-Oxo-1(2H)-naphthalinyliden)methyl]benzohydrazid [German] [ACD/IUPAC Name]
2-HYDROXY-NAPHTHALEN-1-YLALDEHYDE BENZOYL HYDRAZONE
N'-{[(1Z)-2-OXONAPHTHALEN-1-YLIDENE]METHYL}BENZOHYDRAZIDE

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

CBDivE_006846 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 480.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 180.1±28.9 °C
Index of Refraction: 1.707
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 2.80
ACD/BCF (pH 5.5): 79.42
ACD/KOC (pH 5.5): 797.22
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 79.40
ACD/KOC (pH 7.4): 797.08
Polar Surface Area: 58 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 220.3±3.0 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) =  2.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-010  (Modified Grain method)
    Subcooled liquid VP: 2.68E-008 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):  145.4
       log Kow used: 2.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1578.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.094E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.32  (KowWin est)
  Log Kaw used:  -14.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7443
   Biowin2 (Non-Linear Model)     :   0.5578
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5571  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3143
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4171
 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):  3.57E-006 Pa (2.68E-008 mm Hg)
  Log Koa (Koawin est  ): 16.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  1.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.5299 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.264 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.200000 E-17 cm3/molecule-sec
      Half-Life =     0.273 Days (at 7E11 mol/cm3)
      Half-Life =      6.549 Hrs
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5883
      Log Koc:  3.770 

 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 = 1.088 (BCF = 12.24)
       log Kow used: 2.32 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.38E+013  hours   (5.749E+011 days)
    Half-Life from Model Lake : 1.505E+014  hours   (6.272E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.58  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       2.96e-008       1.82         1000       
   Water     18.1            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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