ChemSpider 2D Image | 2-Oxo-2-phenylethyl 4-({3-[(2-methylphenyl)carbamoyl]phenyl}amino)-4-oxobutanoate | C26H24N2O5

2-Oxo-2-phenylethyl 4-({3-[(2-methylphenyl)carbamoyl]phenyl}amino)-4-oxobutanoate

  • Molecular FormulaC26H24N2O5
  • Average mass444.479 Da
  • Monoisotopic mass444.168518 Da
  • ChemSpider ID1720269

More details:

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

2-Oxo-2-phenylethyl 4-({3-[(2-methylphenyl)carbamoyl]phenyl}amino)-4-oxobutanoate [ACD/IUPAC Name]
2-Oxo-2-phenylethyl-4-({3-[(2-methylphenyl)carbamoyl]phenyl}amino)-4-oxobutanoat [German] [ACD/IUPAC Name]
4-({3-[(2-Méthylphényl)carbamoyl]phényl}amino)-4-oxobutanoate de 2-oxo-2-phényléthyle [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[3-[[(2-methylphenyl)amino]carbonyl]phenyl]amino]-4-oxo-, 2-oxo-2-phenylethyl ester [ACD/Index Name]
2-OXO-2-PHENYLETHYL 3-({3-[(2-METHYLPHENYL)CARBAMOYL]PHENYL}CARBAMOYL)PROPANOATE
2-oxo-2-phenylethyl 4-[(3-{[(2-methylphenyl)amino]carbonyl}phenyl)amino]-4-oxobutanoate
N-(3-o-Tolylcarbamoyl-phenyl)-succinamic acid 2-oxo-2-phenyl-ethyl ester
PHENACYL 4-[3-[(2-METHYLPHENYL)CARBAMOYL]ANILINO]-4-OXOBUTANOATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 621.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.1±3.0 kJ/mol
Flash Point: 329.7±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 125.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 331.23
ACD/KOC (pH 5.5): 2215.72
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 331.23
ACD/KOC (pH 7.4): 2215.73
Polar Surface Area: 102 Å2
Polarizability: 49.6±0.5 10-24cm3
Surface Tension: 57.1±3.0 dyne/cm
Molar Volume: 346.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  688.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-016  (Modified Grain method)
    Subcooled liquid VP: 3.3E-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):  8.58
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15543 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.868E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -15.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3200
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1734  (months      )
   Biowin4 (Primary Survey Model) :   3.7604  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4011
   Biowin6 (MITI Non-Linear Model):   0.1094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8359
 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):  4.4E-011 Pa (3.3E-013 mm Hg)
  Log Koa (Koawin est  ): 18.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.82E+004 
       Octanol/air (Koa) model:  3.77E+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 =  25.4796 E-12 cm3/molecule-sec
      Half-Life =     0.420 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.037 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    :  5531
      Log Koc:  3.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.381E-001  L/mol-sec
  Kb Half-Life at pH 8:      10.869  days   
  Kb Half-Life at pH 7:     108.688  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.511 (BCF = 3.241)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.693E+014  hours   (7.055E+012 days)
    Half-Life from Model Lake : 1.847E+015  hours   (7.697E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000245        10.1         1000       
   Water     13              1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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