ChemSpider 2D Image | N'-[(1E)-Ethylidene]-3,5-dinitrobenzohydrazide | C9H8N4O5

N'-[(1E)-Ethylidene]-3,5-dinitrobenzohydrazide

  • Molecular FormulaC9H8N4O5
  • Average mass252.184 Da
  • Monoisotopic mass252.049469 Da
  • ChemSpider ID7918878

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 3,5-dinitro-, 2-[(1E)-ethylidene]hydrazide [ACD/Index Name]
N'-[(1E)-Ethyliden]-3,5-dinitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-Ethylidene]-3,5-dinitrobenzohydrazide [ACD/IUPAC Name]
N'-[(1E)-Éthylidène]-3,5-dinitrobenzohydrazide [French] [ACD/IUPAC Name]
2900-65-4 [RN]
3,5-Dinitro-benzoic acid ethylidene-hydrazide
N-((1E)-1-azaprop-1-enyl)(3,5-dinitrophenyl)carboxamide
N-[(E)-ethylideneamino]-3,5-dinitrobenzamide
N'-Ethylidene-3,5-dinitrobenzohydrazide [ACD/IUPAC Name]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.639
    Molar Refractivity: 59.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.12
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.94
    ACD/KOC (pH 5.5): 92.86
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.94
    ACD/KOC (pH 7.4): 92.84
    Polar Surface Area: 133 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 68.0±7.0 dyne/cm
    Molar Volume: 165.6±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-008  (Modified Grain method)
    Subcooled liquid VP: 6.28E-007 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):  885.3
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1354.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.723E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -11.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0174
   Biowin2 (Non-Linear Model)     :   0.0037
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3027  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4389
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1238
 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):  8.37E-005 Pa (6.28E-007 mm Hg)
  Log Koa (Koawin est  ): 12.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0358 
       Octanol/air (Koa) model:  0.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.564 
       Mackay model           :  0.741 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6136 E-12 cm3/molecule-sec
      Half-Life =     1.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.653 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  450.7
      Log Koc:  2.654 

 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 = 0.224 (BCF = 1.675)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.621E+009  hours   (3.175E+008 days)
    Half-Life from Model Lake : 8.314E+010  hours   (3.464E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       4.21e-006       33.7         1000       
   Water     38              900          1000       
   Soil      61.9            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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