ChemSpider 2D Image | 2-(4-METHOXYPHENYL)-2-OXOETHYL 4-[(4-ETHOXYPHENYL)CARBAMOYL]BUTANOATE | C22H25NO6

2-(4-METHOXYPHENYL)-2-OXOETHYL 4-[(4-ETHOXYPHENYL)CARBAMOYL]BUTANOATE

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID2198713

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

2-(4-METHOXYPHENYL)-2-OXOETHYL 4-[(4-ETHOXYPHENYL)CARBAMOYL]BUTANOATE
2-(4-Methoxyphenyl)-2-oxoethyl 5-[(4-ethoxyphenyl)amino]-5-oxopentanoate [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2-oxoethyl-5-[(4-ethoxyphenyl)amino]-5-oxopentanoat [German] [ACD/IUPAC Name]
5-[(4-Éthoxyphényl)amino]-5-oxopentanoate de 2-(4-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Pentanoic acid, 5-[(4-ethoxyphenyl)amino]-5-oxo-, 2-(4-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-methoxyphenyl)-2-oxoethyl] 5-(4-ethoxyanilino)-5-oxopentanoate
2-(4-methoxyphenyl)-2-oxoethyl 5-((4-ethoxyphenyl)amino)-5-oxopentanoate
2-(4-methoxyphenyl)-2-oxoethyl 5-(4-ethoxyanilino)-5-oxopentanoate
351989-31-6 [RN]
4-(4-Ethoxy-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-918/12221395 [DBID]
ZINC04179147 [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: 615.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.3±3.0 kJ/mol
    Flash Point: 326.1±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 108.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 0
    ACD/LogP: 3.66
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.63
    ACD/KOC (pH 5.5): 1023.67
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.63
    ACD/KOC (pH 7.4): 1023.75
    Polar Surface Area: 91 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 332.5±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-012  (Modified Grain method)
    Subcooled liquid VP: 1.03E-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):  6.73
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.952E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -14.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2124
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8378  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8160
   Biowin6 (MITI Non-Linear Model):   0.7216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3884
 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):  1.37E-007 Pa (1.03E-009 mm Hg)
  Log Koa (Koawin est  ): 17.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.8 
       Octanol/air (Koa) model:  7E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6740 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.873 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  439.1
      Log Koc:  2.643 

 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 = 0.860 (BCF = 7.239)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+013  hours   (4.315E+011 days)
    Half-Life from Model Lake :  1.13E+014  hours   (4.707E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       1.18e-006       5.75         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

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