ChemSpider 2D Image | N'-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-3,4,5-trimethoxybenzohydrazide | C20H21N3O6

N'-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-3,4,5-trimethoxybenzohydrazide

  • Molecular FormulaC20H21N3O6
  • Average mass399.397 Da
  • Monoisotopic mass399.143036 Da
  • ChemSpider ID2954399

More details:

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

Benzoic acid, 3,4,5-trimethoxy-, 2-(2,5-dioxo-1-phenyl-3-pyrrolidinyl)hydrazide [ACD/Index Name]
N'-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-3,4,5-trimethoxybenzohydrazid [German] [ACD/IUPAC Name]
N'-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-3,4,5-trimethoxybenzohydrazide [ACD/IUPAC Name]
N'-(2,5-Dioxo-1-phényl-3-pyrrolidinyl)-3,4,5-triméthoxybenzohydrazide [French] [ACD/IUPAC Name]
3,4,5-trimethoxy-benzoic acid n-(2,5-dioxo-1-phenyl-pyrrolidin-3-yl)-hydrazide
3,4,5-Trimethoxy-benzoic acid N'-(2,5-dioxo-1-phenyl-pyrrolidin-3-yl)-hydrazide
956264-33-8 [RN]
AC1MWGA7
AGN-PC-0KZ64J
AKOS005611645
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 636.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 338.9±31.5 °C
    Index of Refraction: 1.625
    Molar Refractivity: 103.2±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.94
    ACD/LogD (pH 5.5): 0.54
    ACD/BCF (pH 5.5): 1.52
    ACD/KOC (pH 5.5): 46.90
    ACD/LogD (pH 7.4): 0.54
    ACD/BCF (pH 7.4): 1.52
    ACD/KOC (pH 7.4): 46.89
    Polar Surface Area: 106 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 62.3±5.0 dyne/cm
    Molar Volume: 292.0±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  290.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-015  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  329.4
       log Kow used: -0.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6870.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.281E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -17.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0812
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1642  (months      )
   Biowin4 (Primary Survey Model) :   3.5077  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1725
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6010
 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):  1.71E-010 Pa (1.28E-012 mm Hg)
  Log Koa (Koawin est  ): 16.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+004 
       Octanol/air (Koa) model:  1.6E+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 = 205.3973 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.625 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    :  1133
      Log Koc:  3.054 

 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: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.853E+015  hours   (3.272E+014 days)
    Half-Life from Model Lake : 8.567E+016  hours   (3.57E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.57e-006       1.25         1000       
   Water     49.2            1.44e+003    1000       
   Soil      50.7            2.88e+003    1000       
   Sediment  0.096           1.3e+004     0          
     Persistence Time: 1.18e+003 hr

    Click to predict properties on the Chemicalize site


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