ChemSpider 2D Image | N'-[(E)-{2-[(2-Chlorobenzyl)oxy]phenyl}methylene]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarbohydrazide | C26H24ClN3O4

N'-[(E)-{2-[(2-Chlorobenzyl)oxy]phenyl}methylene]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarbohydrazide

  • Molecular FormulaC26H24ClN3O4
  • Average mass477.940 Da
  • Monoisotopic mass477.145538 Da
  • ChemSpider ID7926537

  • Double-bond stereo - Double-bond stereo

More details:

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

3-Pyrrolidinecarboxylic acid, 1-(4-methoxyphenyl)-5-oxo-, 2-[(1E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylene]hydrazide [ACD/Index Name]
N'-[(E)-{2-[(2-Chlorbenzyl)oxy]phenyl}methylen]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidincarbohydrazid [German] [ACD/IUPAC Name]
N'-[(E)-{2-[(2-Chlorobenzyl)oxy]phenyl}methylene]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarbohydrazide [ACD/IUPAC Name]
N'-[(E)-{2-[(2-Chlorobenzyl)oxy]phényl}méthylène]-1-(4-méthoxyphényl)-5-oxo-3-pyrrolidinecarbohydrazide [French] [ACD/IUPAC Name]
328090-90-0 [RN]
BDVJOXKNKZLJAY-RWPZCVJISA-N
N-((1E)-2-{2-[(2-chlorophenyl)methoxy]phenyl}-1-azavinyl)[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide
N-[(E)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
N`-[(1E)-{2-[(2-CHLOROPHENYL)METHOXY]PHENYL}METHYLIDENE]-1-(4-METHOXYPHENYL)-5-OXOPYRROLIDINE-3-CARBOHYDRAZIDE

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

AH-487/34799060 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.621
    Molar Refractivity: 131.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.78
    ACD/LogD (pH 5.5): 4.72
    ACD/BCF (pH 5.5): 2273.83
    ACD/KOC (pH 5.5): 8797.57
    ACD/LogD (pH 7.4): 4.72
    ACD/BCF (pH 7.4): 2273.80
    ACD/KOC (pH 7.4): 8797.48
    Polar Surface Area: 80 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 372.8±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  679.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.74E-016  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  0.5694
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40035 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.340E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -13.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8116
   Biowin2 (Non-Linear Model)     :   0.8013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7659  (months      )
   Biowin4 (Primary Survey Model) :   3.3525  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1010
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1776
 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):  8.05E-011 Pa (6.04E-013 mm Hg)
  Log Koa (Koawin est  ): 17.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+004 
       Octanol/air (Koa) model:  4.6E+004 
   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 =  68.5382 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.873 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    :  4.086E+005
      Log Koc:  5.611 

 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 = 2.222 (BCF = 166.6)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+012  hours   (6.625E+010 days)
    Half-Life from Model Lake : 1.735E+013  hours   (7.227E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.0108          3.75         1000       
   Water     9.29            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  1.66            1.3e+004     0          
     Persistence Time: 2.67e+003 hr

    Click to predict properties on the Chemicalize site


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