ChemSpider 2D Image | N'-[(2E)-1-(2,5-Dioxo-1-pyrrolidinyl)-2-propanylidene]-3,5-dinitrobenzohydrazide | C14H13N5O7

N'-[(2E)-1-(2,5-Dioxo-1-pyrrolidinyl)-2-propanylidene]-3,5-dinitrobenzohydrazide

  • Molecular FormulaC14H13N5O7
  • Average mass363.282 Da
  • Monoisotopic mass363.081512 Da
  • ChemSpider ID4711520

  • 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)-2-(2,5-dioxo-1-pyrrolidinyl)-1-methylethylidene]hydrazide [ACD/Index Name]
N'-[(2E)-1-(2,5-Dioxo-1-pyrrolidinyl)-2-propanyliden]-3,5-dinitrobenzohydrazid [German] [ACD/IUPAC Name]
N'-[(2E)-1-(2,5-Dioxo-1-pyrrolidinyl)-2-propanylidene]-3,5-dinitrobenzohydrazide [ACD/IUPAC Name]
N'-[(2E)-1-(2,5-Dioxo-1-pyrrolidinyl)-2-propanylidène]-3,5-dinitrobenzohydrazide [French] [ACD/IUPAC Name]
N'-[2-(2,5-dioxo-1-pyrrolidinyl)-1-methylethylidene]-3,5-dinitrobenzohydrazide

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.696
Molar Refractivity: 85.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.04
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 28.51
ACD/LogD (pH 7.4): 0.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 28.46
Polar Surface Area: 170 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 76.7±7.0 dyne/cm
Molar Volume: 222.8±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  653.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  284.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-015  (Modified Grain method)
    Subcooled liquid VP: 2.94E-012 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):  367.3
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1115.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.154E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -17.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0355
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0572  (months      )
   Biowin4 (Primary Survey Model) :   3.1068  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6299
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1719
 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):  3.92E-010 Pa (2.94E-012 mm Hg)
  Log Koa (Koawin est  ): 18.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65E+003 
       Octanol/air (Koa) model:  3.79E+005 
   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 =  28.8806 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.444 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    :  780
      Log Koc:  2.892 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.073E+015  hours   (3.78E+014 days)
    Half-Life from Model Lake : 9.897E+016  hours   (4.124E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       8.26e-007       8.89         1000       
   Water     44.5            1.44e+003    1000       
   Soil      55.4            2.88e+003    1000       
   Sediment  0.0932          1.3e+004     0          
     Persistence Time: 1.26e+003 hr

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