ChemSpider 2D Image | 2-(4-Methoxyphenyl)-2-oxoethyl 5-[(4-acetylphenyl)amino]-5-oxopentanoate | C22H23NO6

2-(4-Methoxyphenyl)-2-oxoethyl 5-[(4-acetylphenyl)amino]-5-oxopentanoate

  • Molecular FormulaC22H23NO6
  • Average mass397.421 Da
  • Monoisotopic mass397.152527 Da
  • ChemSpider ID1376899

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

2-(4-Methoxyphenyl)-2-oxoethyl 5-[(4-acetylphenyl)amino]-5-oxopentanoate [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2-oxoethyl-5-[(4-acetylphenyl)amino]-5-oxopentanoat [German] [ACD/IUPAC Name]
5-[(4-Acétylphényl)amino]-5-oxopentanoate de 2-(4-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[(4-acetylphenyl)amino]-5-oxo-, 2-(4-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-methoxyphenyl)-2-oxoethyl] 5-(4-acetylanilino)-5-oxopentanoate
2-(4-METHOXYPHENYL)-2-OXOETHYL 4-[(4-ACETYLPHENYL)CARBAMOYL]BUTANOATE
2-(4-methoxyphenyl)-2-oxoethyl 5-((4-acetylphenyl)amino)-5-oxopentanoate
2-(4-methoxyphenyl)-2-oxoethyl 5-(4-acetylanilino)-5-oxopentanoate
355818-40-5 [RN]
4-(4-Acetyl-phenylcarbamoyl)-butyric acid 2-(4-methoxy-phenyl)-2-oxo-ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12221319 [DBID]
NCGC00100762-01 [DBID]
ZINC02078142 [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: 631.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.3±3.0 kJ/mol
    Flash Point: 335.5±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 107.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.79
    ACD/BCF (pH 5.5): 78.28
    ACD/KOC (pH 5.5): 788.99
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 78.28
    ACD/KOC (pH 7.4): 788.99
    Polar Surface Area: 99 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 323.5±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-012  (Modified Grain method)
    Subcooled liquid VP: 5.48E-010 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):  39.97
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.2 mg/L

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

 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]:  3.061E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -15.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.199
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0882
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3038  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7414  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6951
   Biowin6 (MITI Non-Linear Model):   0.5229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9843
 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):  7.31E-008 Pa (5.48E-010 mm Hg)
  Log Koa (Koawin est  ): 18.199
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.1 
       Octanol/air (Koa) model:  3.88E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.6722 E-12 cm3/molecule-sec
      Half-Life =     0.277 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.319 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    :  93.38
      Log Koc:  1.970 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.036E+000  L/mol-sec
  Kb Half-Life at pH 8:       7.744  days   
  Kb Half-Life at pH 7:      77.443  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.173 (BCF = 1.49)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.438E+014  hours   (1.849E+013 days)
    Half-Life from Model Lake : 4.841E+015  hours   (2.017E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       6.19e-008       6.64         1000       
   Water     19.3            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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