ChemSpider 2D Image | 2,4-Bis(benzyloxy)-N'-[(1E)-1-(3-nitrophenyl)ethylidene]benzohydrazide | C29H25N3O5

2,4-Bis(benzyloxy)-N'-[(1E)-1-(3-nitrophenyl)ethylidene]benzohydrazide

  • Molecular FormulaC29H25N3O5
  • Average mass495.526 Da
  • Monoisotopic mass495.179413 Da
  • ChemSpider ID7870625

  • Double-bond stereo - Double-bond stereo

More details:

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

2,4-Bis(benzyloxy)-N'-[(1E)-1-(3-nitrophenyl)ethyliden]benzohydrazid [German] [ACD/IUPAC Name]
2,4-Bis(benzyloxy)-N'-[(1E)-1-(3-nitrophenyl)ethylidene]benzohydrazide [ACD/IUPAC Name]
2,4-Bis(benzyloxy)-N'-[(1E)-1-(3-nitrophényl)éthylidène]benzohydrazide [French] [ACD/IUPAC Name]
Benzoic acid, 2,4-bis(phenylmethoxy)-, 2-[(1E)-1-(3-nitrophenyl)ethylidene]hydrazide [ACD/Index Name]
2,4-Bis-benzyloxy-benzoic acid [1-(3-nitro-phenyl)-ethylidene]-hydrazide
N-[(1E)-2-(3-nitrophenyl)-1-azaprop-1-enyl][2,4-bis(phenylmethoxy)phenyl]carboxamide

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

A0520/0024082 [DBID]

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: 1.607
Molar Refractivity: 141.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.98
ACD/LogD (pH 5.5): 5.54
ACD/BCF (pH 5.5): 9553.37
ACD/KOC (pH 5.5): 24580.23
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9552.78
ACD/KOC (pH 7.4): 24578.72
Polar Surface Area: 106 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 48.0±7.0 dyne/cm
Molar Volume: 408.9±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) =  6.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-016  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  0.0004864
       log Kow used: 6.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5768e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.383E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.80  (KowWin est)
  Log Kaw used:  -14.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7266
   Biowin2 (Non-Linear Model)     :   0.8261
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8623  (months      )
   Biowin4 (Primary Survey Model) :   3.1884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5305
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3021
 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):  5.08E-011 Pa (3.81E-013 mm Hg)
  Log Koa (Koawin est  ): 21.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91E+004 
       Octanol/air (Koa) model:  6.64E+008 
   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 = 217.0621 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.179E+007
      Log Koc:  7.072 

 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 = 4.535 (BCF = 3.431e+004)
       log Kow used: 6.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.283E+013  hours   (9.511E+011 days)
    Half-Life from Model Lake :  2.49E+014  hours   (1.038E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.000644        1.18         1000       
   Water     1.39            1.44e+003    1000       
   Soil      43              2.88e+003    1000       
   Sediment  55.7            1.3e+004     0          
     Persistence Time: 5.93e+003 hr

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