ChemSpider 2D Image | N-(2,3-Dimethylphenyl)-2-(2-{3-methoxy-4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzylidene}hydrazino)-2-oxoacetamide | C24H28N4O5

N-(2,3-Dimethylphenyl)-2-(2-{3-methoxy-4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzylidene}hydrazino)-2-oxoacetamide

  • Molecular FormulaC24H28N4O5
  • Average mass452.503 Da
  • Monoisotopic mass452.205963 Da
  • ChemSpider ID3162842

More details:

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

Acetic acid, 2-[(2,3-dimethylphenyl)amino]-2-oxo-, 2-[[3-methoxy-4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]phenyl]methylene]hydrazide [ACD/Index Name]
N-(2,3-Dimethylphenyl)-2-(2-{3-methoxy-4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzyliden}hydrazino)-2-oxoacetamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-2-(2-{3-methoxy-4-[2-oxo-2-(1-pyrrolidinyl)ethoxy]benzylidene}hydrazino)-2-oxoacetamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-2-(2-{3-méthoxy-4-[2-oxo-2-(1-pyrrolidinyl)éthoxy]benzylidène}hydrazino)-2-oxoacétamide [French] [ACD/IUPAC Name]

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: 1.601
Molar Refractivity: 123.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 26.23
ACD/KOC (pH 5.5): 360.76
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.97
ACD/KOC (pH 7.4): 357.15
Polar Surface Area: 109 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 360.2±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  705.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  308.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.96E-017  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  21
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.257E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -17.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3256
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8248  (months      )
   Biowin4 (Primary Survey Model) :   3.6229  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2608
   Biowin6 (MITI Non-Linear Model):   0.0420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7603
 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):  1.6E-011 Pa (1.2E-013 mm Hg)
  Log Koa (Koawin est  ): 20.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+005 
       Octanol/air (Koa) model:  2.6E+007 
   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 = 216.2979 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.593 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    :  3519
      Log Koc:  3.546 

 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 = 0.955 (BCF = 9.009)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.82E+016  hours   (1.592E+015 days)
    Half-Life from Model Lake : 4.168E+017  hours   (1.737E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       3.87e-006       1.19         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

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