ChemSpider 2D Image | N'-[(1E)-1-(4-Methoxy-3-nitrophenyl)ethylidene]-2-oxo-4-phenyl-3-pyrrolidinecarbohydrazide | C20H20N4O5

N'-[(1E)-1-(4-Methoxy-3-nitrophenyl)ethylidene]-2-oxo-4-phenyl-3-pyrrolidinecarbohydrazide

  • Molecular FormulaC20H20N4O5
  • Average mass396.397 Da
  • Monoisotopic mass396.143372 Da
  • ChemSpider ID7865832

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyrrolidinecarboxylic acid, 2-oxo-4-phenyl-, 2-[(1E)-1-(4-methoxy-3-nitrophenyl)ethylidene]hydrazide [ACD/Index Name]
N'-[(1E)-1-(4-Methoxy-3-nitrophenyl)ethyliden]-2-oxo-4-phenyl-3-pyrrolidincarbohydrazid [German] [ACD/IUPAC Name]
N'-[(1E)-1-(4-Methoxy-3-nitrophenyl)ethylidene]-2-oxo-4-phenyl-3-pyrrolidinecarbohydrazide [ACD/IUPAC Name]
N'-[(1E)-1-(4-Méthoxy-3-nitrophényl)éthylidène]-2-oxo-4-phényl-3-pyrrolidinecarbohydrazide [French] [ACD/IUPAC Name]
331417-24-4 [RN]
HLSGNUQOGBMMPL-WSDLNYQXSA-N
N'-(1-{3-nitro-4-methoxyphenyl}ethylidene)-2-oxo-4-phenyl-3-pyrrolidinecarbohydrazide
N-[(E)-1-(4-methoxy-3-nitrophenyl)ethylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
N`-[(1E)-1-(4-METHOXY-3-NITROPHENYL)ETHYLIDENE]-2-OXO-4-PHENYLPYRROLIDINE-3-CARBOHYDRAZIDE

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

AG-690/36598058 [DBID]
BAS 00388614 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.648
    Molar Refractivity: 104.6±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.17
    ACD/LogD (pH 5.5): 2.07
    ACD/BCF (pH 5.5): 21.85
    ACD/KOC (pH 5.5): 316.53
    ACD/LogD (pH 7.4): 2.07
    ACD/BCF (pH 7.4): 21.82
    ACD/KOC (pH 7.4): 316.11
    Polar Surface Area: 126 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 54.7±7.0 dyne/cm
    Molar Volume: 287.6±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) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-015  (Modified Grain method)
    Subcooled liquid VP: 4.57E-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):  1.903
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.861E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -15.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7786
   Biowin2 (Non-Linear Model)     :   0.8991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9884  (months      )
   Biowin4 (Primary Survey Model) :   3.3864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2439
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6342
 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):  6.09E-010 Pa (4.57E-012 mm Hg)
  Log Koa (Koawin est  ): 18.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E+003 
       Octanol/air (Koa) model:  6.71E+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 =  29.6765 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.325 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    :  1.005E+005
      Log Koc:  5.002 

 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 = 1.860 (BCF = 72.37)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.234E+013  hours   (2.597E+012 days)
    Half-Life from Model Lake :   6.8E+014  hours   (2.833E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  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       3.58e-005       8.65         1000       
   Water     9.59            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.525           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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