ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-4-oxo-4-[2-(phenylacetyl)hydrazino]butanamide | C20H23N3O3

N-(3,4-Dimethylphenyl)-4-oxo-4-[2-(phenylacetyl)hydrazino]butanamide

  • Molecular FormulaC20H23N3O3
  • Average mass353.415 Da
  • Monoisotopic mass353.173950 Da
  • ChemSpider ID1404143

More details:

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

Benzeneacetic acid, 2-[4-[(3,4-dimethylphenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(3,4-Diméthylphényl)-4-oxo-4-[2-(2-phénylacétyl)hydrazino]butanamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-4-oxo-4-[2-(phenylacetyl)hydrazino]butanamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-4-oxo-4-[2-(phenylacetyl)hydrazino]butanamide [ACD/IUPAC Name]
457924-42-4 [RN]
MFCD02857293
N-(3,4-Dimethyl-phenyl)-3-(N'-phenylacetyl-hydrazinocarbonyl)-propionamide
N-(3,4-dimethylphenyl)-4-oxo-4-[2-(2-phenylacetyl)hydrazino]butanamide
N-(3,4-dimethylphenyl)-4-oxo-4-[2-(2-phenylacetyl)hydrazinyl]butanamide
N-(3,4-dimethylphenyl)-4-oxo-4-[2-(phenylacetyl)hydrazinyl]butanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40892479 [DBID]
MLS000325023 [DBID]
SMR000160604 [DBID]
ZINC02134666 [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: 670.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 98.5±3.0 kJ/mol
    Flash Point: 236.6±31.7 °C
    Index of Refraction: 1.600
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.58
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.69
    ACD/KOC (pH 5.5): 260.99
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.68
    ACD/KOC (pH 7.4): 260.92
    Polar Surface Area: 87 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 293.7±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) =  1.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.69  (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):  120.9
       log Kow used: 1.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3278.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.650E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.98  (KowWin est)
  Log Kaw used:  -15.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0815
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1614  (months      )
   Biowin4 (Primary Survey Model) :   3.3426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3938
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0904
 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  ): 17.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E+003 
       Octanol/air (Koa) model:  2.18E+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 =  62.0171 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.070 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    :  6.858E+004
      Log Koc:  4.836 

 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 = 0.823 (BCF = 6.65)
       log Kow used: 1.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.185E+014  hours   (1.744E+013 days)
    Half-Life from Model Lake : 4.566E+015  hours   (1.902E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.23  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.13  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       1.11e-005       4.14         1000       
   Water     23.6            1.44e+003    1000       
   Soil      76.3            2.88e+003    1000       
   Sediment  0.091           1.3e+004     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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