ChemSpider 2D Image | N'-[1-(2-Methoxy-5-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N'-(2-methylbutanoyl)benzohydrazide | C24H27N3O5

N'-[1-(2-Methoxy-5-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N'-(2-methylbutanoyl)benzohydrazide

  • Molecular FormulaC24H27N3O5
  • Average mass437.488 Da
  • Monoisotopic mass437.195068 Da
  • ChemSpider ID3606713

More details:

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

Benzoic acid, 2-[1-(2-methoxy-5-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-2-(2-methyl-1-oxobutyl)hydrazide [ACD/Index Name]
N'-[1-(2-Methoxy-5-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N'-(2-methylbutanoyl)benzohydrazid [German] [ACD/IUPAC Name]
N'-[1-(2-Methoxy-5-methylphenyl)-2,5-dioxo-3-pyrrolidinyl]-N'-(2-methylbutanoyl)benzohydrazide [ACD/IUPAC Name]
N'-[1-(2-Méthoxy-5-méthylphényl)-2,5-dioxo-3-pyrrolidinyl]-N'-(2-méthylbutanoyl)benzohydrazide [French] [ACD/IUPAC Name]
956921-18-9 [RN]
Benzoic acid N'-[1-(2-methoxy-5-methyl-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-N'-(2-methyl-butyryl)-hydrazide
N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-methylbutanoyl)benzohydrazide

    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: 1.612
    Molar Refractivity: 118.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.81
    ACD/KOC (pH 5.5): 326.39
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.74
    ACD/KOC (pH 7.4): 325.34
    Polar Surface Area: 96 Å2
    Polarizability: 47.0±0.5 10-24cm3
    Surface Tension: 58.4±5.0 dyne/cm
    Molar Volume: 341.2±5.0 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) =  1.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  716.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-017  (Modified Grain method)
    Subcooled liquid VP: 6.13E-014 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):  214.2
       log Kow used: 1.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.539 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.433E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.08  (KowWin est)
  Log Kaw used:  -16.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8539
   Biowin2 (Non-Linear Model)     :   0.8054
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1214  (months      )
   Biowin4 (Primary Survey Model) :   3.2300  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6278
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3621
 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):  8.17E-012 Pa (6.13E-014 mm Hg)
  Log Koa (Koawin est  ): 17.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E+005 
       Octanol/air (Koa) model:  2.03E+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 =  74.0502 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.733 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    :  2.398E+004
      Log Koc:  4.380 

 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 = 0.131 (BCF = 1.351)
       log Kow used: 1.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.45E+015  hours   (1.437E+014 days)
    Half-Life from Model Lake : 3.763E+016  hours   (1.568E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.000133        3.47         1000       
   Water     42.2            1.44e+003    1000       
   Soil      57.7            2.88e+003    1000       
   Sediment  0.092           1.3e+004     0          
     Persistence Time: 1.31e+003 hr

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