ChemSpider 2D Image | N'-[(E)-(3-Nitrophenyl)methylene]-2-(1H-pyrrol-1-yl)benzohydrazide | C18H14N4O3

N'-[(E)-(3-Nitrophenyl)methylene]-2-(1H-pyrrol-1-yl)benzohydrazide

  • Molecular FormulaC18H14N4O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5281953

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzoic acid, 2-(1H-pyrrol-1-yl)-, 2-[(1E)-(3-nitrophenyl)methylene]hydrazide [ACD/Index Name]
N'-[(E)-(3-Nitrophenyl)methylen]-2-(1H-pyrrol-1-yl)benzohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-(3-Nitrophenyl)methylene]-2-(1H-pyrrol-1-yl)benzohydrazide [ACD/IUPAC Name]
N'-[(E)-(3-Nitrophényl)méthylène]-2-(1H-pyrrol-1-yl)benzohydrazide [French] [ACD/IUPAC Name]
N'1-(3-nitrobenzylidene)-2-(1H-pyrrol-1-yl)benzene-1-carbohydrazide
2-Pyrrol-1-yl-benzoic acid (3-nitro-benzylidene)-hydrazide
N'-[(E)-(3-nitrophenyl)methylidene]-2-(1H-pyrrol-1-yl)benzohydrazide
N`-[(1E)-(3-NITROPHENYL)METHYLIDENE]-2-(1H-PYRROL-1-YL)BENZOHYDRAZIDE
N`-[(1E)-(3-NITROPHENYL)METHYLIDENE]-2-(PYRROL-1-YL)BENZOHYDRAZIDE

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-011  (Modified Grain method)
    Subcooled liquid VP: 2.02E-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):  22.37
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.3798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.262E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -15.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2833
   Biowin2 (Non-Linear Model)     :   0.0141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2907  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2570  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3812
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4901
 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):  2.69E-007 Pa (2.02E-009 mm Hg)
  Log Koa (Koawin est  ): 17.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.1 
       Octanol/air (Koa) model:  1.69E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9321 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.782E+005
      Log Koc:  5.251 

 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 = 1.235 (BCF = 17.19)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.309E+013  hours   (3.879E+012 days)
    Half-Life from Model Lake : 1.016E+015  hours   (4.231E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       6.47e-008       2.12         1000       
   Water     15.9            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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