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ChemSpider 2D Image | 4-Methylphenyl 4-[(3,4-dimethylphenyl)amino]-4-oxobutanoate | C19H21NO3

4-Methylphenyl 4-[(3,4-dimethylphenyl)amino]-4-oxobutanoate

  • Molecular FormulaC19H21NO3
  • Average mass311.375 Da
  • Monoisotopic mass311.152130 Da
  • ChemSpider ID638229

More details:

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

4-[(3,4-Diméthylphényl)amino]-4-oxobutanoate de 4-méthylphényle [French] [ACD/IUPAC Name]
4-Methylphenyl 4-[(3,4-dimethylphenyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
4-Methylphenyl-4-[(3,4-dimethylphenyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 4-[(3,4-dimethylphenyl)amino]-4-oxo-, 4-methylphenyl ester [ACD/Index Name]
(4-methylphenyl) 4-(3,4-dimethylanilino)-4-oxobutanoate
327065-45-2 [RN]
4-methylphenyl 3-[N-(3,4-dimethylphenyl)carbamoyl]propanoate
4-methylphenyl 4-(3,4-dimethylanilino)-4-oxobutanoate
AC1LE5MR
AGN-PC-0JVL27
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/40805558 [DBID]
ZINC00143494 [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: 507.7±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.8±3.0 kJ/mol
    Flash Point: 260.9±26.8 °C
    Index of Refraction: 1.586
    Molar Refractivity: 90.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 4.06
    ACD/BCF (pH 5.5): 722.15
    ACD/KOC (pH 5.5): 3870.80
    ACD/LogD (pH 7.4): 4.06
    ACD/BCF (pH 7.4): 722.18
    ACD/KOC (pH 7.4): 3870.97
    Polar Surface Area: 55 Å2
    Polarizability: 35.9±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 269.9±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-009  (Modified Grain method)
    Subcooled liquid VP: 1.22E-007 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):  4.121
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8275 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.700E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -9.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1476
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3725  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6273  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5369
   Biowin6 (MITI Non-Linear Model):   0.3752
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2913
 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):  1.63E-005 Pa (1.22E-007 mm Hg)
  Log Koa (Koawin est  ): 13.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  6.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.869 
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.8733 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3475
      Log Koc:  3.541 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.225E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.876  days   
  Kb Half-Life at pH 7:     248.761  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.372 (BCF = 235.7)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.066E+008  hours   (4.442E+006 days)
    Half-Life from Model Lake : 1.163E+009  hours   (4.846E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       0.000743        5.6          1000       
   Water     11              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  2.53            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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