ChemSpider 2D Image | 2-(4-Methoxyphenyl)-2-oxoethyl 5-[(4-ethoxyphenyl)amino]-5-oxopentanoate | C22H25NO6

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

  • 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 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 4-[(4-ETHOXYPHENYL)CARBAMOYL]BUTANOATE
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

    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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