ChemSpider 2D Image | 4-[2-(4-tert-butylbenzoyl)hydrazino]-N-(3,4-dimethylphenyl)-4-oxobutanamide | C23H29N3O3

4-[2-(4-tert-butylbenzoyl)hydrazino]-N-(3,4-dimethylphenyl)-4-oxobutanamide

  • Molecular FormulaC23H29N3O3
  • Average mass395.495 Da
  • Monoisotopic mass395.220886 Da
  • ChemSpider ID1404267

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

4-[2-(4-tert-butylbenzoyl)hydrazino]-N-(3,4-dimethylphenyl)-4-oxobutanamide
4-[2-(4-tert-butylbenzoyl)hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
Benzoic acid, 4-(1,1-dimethylethyl)-, 2-[4-[(3,4-dimethylphenyl)amino]-1,4-dioxobutyl]hydrazide [ACD/Index Name]
N-(3,4-Dimethylphenyl)-4-{2-[4-(2-methyl-2-propanyl)benzoyl]hydrazino}-4-oxobutanamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-4-{2-[4-(2-methyl-2-propanyl)benzoyl]hydrazino}-4-oxobutanamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-4-{2-[4-(2-méthyl-2-propanyl)benzoyl]hydrazino}-4-oxobutanamide [French] [ACD/IUPAC Name]
4-[N'-(4-tert-Butyl-benzoyl)-hydrazino]-N-(3,4-dimethyl-phenyl)-4-oxo-butyramide
4-{2-[(4-tert-butylphenyl)carbonyl]hydrazinyl}-N-(3,4-dimethylphenyl)-4-oxobutanamide
4-{2-[4-(tert-butyl)benzoyl]hydrazino}-N-(3,4-dimethylphenyl)-4-oxobutanamide
443639-49-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/41044403 [DBID]
ZINC02134925 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 661.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.4±3.0 kJ/mol
    Flash Point: 209.8±31.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 514.45
    ACD/KOC (pH 5.5): 3036.54
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 514.19
    ACD/KOC (pH 7.4): 3035.00
    Polar Surface Area: 87 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 45.1±3.0 dyne/cm
    Molar Volume: 345.4±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.58E-016  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  1.071
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.683E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -15.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6948
   Biowin2 (Non-Linear Model)     :   0.3810
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9091  (months      )
   Biowin4 (Primary Survey Model) :   3.1920  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4027
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6643
 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):  1.01E-010 Pa (7.58E-013 mm Hg)
  Log Koa (Koawin est  ): 19.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.97E+004 
       Octanol/air (Koa) model:  4.35E+006 
   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 =  60.8893 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.108 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    :  1.709E+004
      Log Koc:  4.233 

 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 = 2.441 (BCF = 276.2)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.014E+013  hours   (2.923E+012 days)
    Half-Life from Model Lake : 7.652E+014  hours   (3.188E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.000197        4.22         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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