ChemSpider 2D Image | 2-[(4-Chloro-2-methylphenyl)amino]-2-oxoethyl 4-(4-methylphenyl)-4-oxobutanoate | C20H20ClNO4

2-[(4-Chloro-2-methylphenyl)amino]-2-oxoethyl 4-(4-methylphenyl)-4-oxobutanoate

  • Molecular FormulaC20H20ClNO4
  • Average mass373.830 Da
  • Monoisotopic mass373.108093 Da
  • ChemSpider ID1277833

More details:

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

2-[(4-Chlor-2-methylphenyl)amino]-2-oxoethyl-4-(4-methylphenyl)-4-oxobutanoat [German] [ACD/IUPAC Name]
2-[(4-Chloro-2-methylphenyl)amino]-2-oxoethyl 4-(4-methylphenyl)-4-oxobutanoate [ACD/IUPAC Name]
4-(4-Méthylphényl)-4-oxobutanoate de 2-[(4-chloro-2-méthylphényl)amino]-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzenebutanoic acid, 4-methyl-γ-oxo-, 2-[(4-chloro-2-methylphenyl)amino]-2-oxoethyl ester [ACD/Index Name]
[N-(4-chloro-2-methylphenyl)carbamoyl]methyl 4-(4-methylphenyl)-4-oxobutanoate
2-((4-chloro-2-methylphenyl)amino)-2-oxoethyl 4-oxo-4-(p-tolyl)butanoate
459419-18-2 [RN]

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

EU-0015129 [DBID]
ZINC01778957 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 583.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.8±30.1 °C
Index of Refraction: 1.593
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 728.15
ACD/KOC (pH 5.5): 3893.82
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 728.12
ACD/KOC (pH 7.4): 3893.68
Polar Surface Area: 72 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 295.9±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-011  (Modified Grain method)
    Subcooled liquid VP: 5.58E-009 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):  3.401
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.742E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -12.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8877
   Biowin2 (Non-Linear Model)     :   0.9592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0803  (months      )
   Biowin4 (Primary Survey Model) :   3.4181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4829
   Biowin6 (MITI Non-Linear Model):   0.1713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6877
 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):  7.44E-007 Pa (5.58E-009 mm Hg)
  Log Koa (Koawin est  ): 15.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03 
       Octanol/air (Koa) model:  1.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4679 E-12 cm3/molecule-sec
      Half-Life =     0.858 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1105
      Log Koc:  3.043 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.097E-001  L/mol-sec
  Kb Half-Life at pH 8:      73.094  days   
  Kb Half-Life at pH 7:       2.001  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.269 (BCF = 18.58)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.819E+010  hours   (2.841E+009 days)
    Half-Life from Model Lake : 7.439E+011  hours   (3.1E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.88e-005       20.6         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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