ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-4-[2-(3-methylbenzoyl)hydrazino]-4-oxobutanamide | C20H23N3O3

N-(2,4-Dimethylphenyl)-4-[2-(3-methylbenzoyl)hydrazino]-4-oxobutanamide

  • Molecular FormulaC20H23N3O3
  • Average mass353.415 Da
  • Monoisotopic mass353.173950 Da
  • ChemSpider ID1403089

More details:

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

Benzoic acid, 3-methyl-, 2-[4-[(2,4-dimethylphenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(2,4-Dimethylphenyl)-4-[2-(3-methylbenzoyl)hydrazino]-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-4-[2-(3-methylbenzoyl)hydrazino]-4-oxobutanamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-4-[2-(3-méthylbenzoyl)hydrazino]-4-oxobutanamide [French] [ACD/IUPAC Name]
N-(2,4-dimethylphenyl)-4-[2-(3-methylbenzoyl)hydrazinyl]-4-oxobutanamide
315671-62-6 [RN]
AC1LWWYX
AGN-PC-0K9507
AKOS000488560
ARONIS021462
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/14660003 [DBID]
BAS 02284581 [DBID]
ZINC02132087 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 650.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 227.9±31.7 °C
    Index of Refraction: 1.601
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 39.66
    ACD/KOC (pH 5.5): 484.94
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 39.64
    ACD/KOC (pH 7.4): 484.70
    Polar Surface Area: 87 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 295.0±3.0 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):  652.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-015  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  85.48
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  944.66 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.334E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -15.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9534
   Biowin2 (Non-Linear Model)     :   0.9178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1394  (months      )
   Biowin4 (Primary Survey Model) :   3.3377  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3049
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4631
 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):  4.17E-010 Pa (3.13E-012 mm Hg)
  Log Koa (Koawin est  ): 17.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E+003 
       Octanol/air (Koa) model:  1.19E+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 =  37.7095 E-12 cm3/molecule-sec
      Half-Life =     0.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.404 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    :  3879
      Log Koc:  3.589 

 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 = 0.959 (BCF = 9.09)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  7.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.55E+014  hours   (6.459E+012 days)
    Half-Life from Model Lake : 1.691E+015  hours   (7.047E+013 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       2.75e-005       6.81         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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