ChemSpider 2D Image | 1-(4-Methylphenyl)-1-oxo-2-propanyl 3-(4-methoxyphenyl)propanoate | C20H22O4

1-(4-Methylphenyl)-1-oxo-2-propanyl 3-(4-methoxyphenyl)propanoate

  • Molecular FormulaC20H22O4
  • Average mass326.386 Da
  • Monoisotopic mass326.151794 Da
  • ChemSpider ID3439260

More details:

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

1-(4-Methylphenyl)-1-oxo-2-propanyl 3-(4-methoxyphenyl)propanoate [ACD/IUPAC Name]
1-(4-Methylphenyl)-1-oxo-2-propanyl-3-(4-methoxyphenyl)propanoat [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-1-oxopropan-2-yl 3-(4-methoxyphenyl)propanoate
3-(4-Méthoxyphényl)propanoate de 1-(4-méthylphényl)-1-oxo-2-propanyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-methoxy-, 1-methyl-2-(4-methylphenyl)-2-oxoethyl ester [ACD/Index Name]
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
1-methyl-2-(4-methylphenyl)-2-oxoethyl 3-(4-methoxyphenyl)propanoate
1-oxo-1-(p-tolyl)propan-2-yl 3-(4-methoxyphenyl)propanoate
667893-25-6 [RN]

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

AP-263/41967881 [DBID]
MLS000703103 [DBID]
SMR000229837 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 466.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 72.8±3.0 kJ/mol
    Flash Point: 203.9±24.6 °C
    Index of Refraction: 1.547
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.46
    ACD/LogD (pH 5.5): 3.98
    ACD/BCF (pH 5.5): 619.35
    ACD/KOC (pH 5.5): 3467.92
    ACD/LogD (pH 7.4): 3.98
    ACD/BCF (pH 7.4): 619.35
    ACD/KOC (pH 7.4): 3467.92
    Polar Surface Area: 53 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 291.8±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) =  4.46
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  417.37  (Adapted Stein & Brown method)
        Melting Pt (deg C):  152.37  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.58E-007  (Modified Grain method)
        Subcooled liquid VP: 3.13E-006 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):  1.336
           log Kow used: 4.46 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1.3303 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.54E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.079E-008 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.46  (KowWin est)
      Log Kaw used:  -7.201  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.661
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0144
       Biowin2 (Non-Linear Model)     :   0.9955
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3878  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5236  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4489
       Biowin6 (MITI Non-Linear Model):   0.3138
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7619
     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):  0.000417 Pa (3.13E-006 mm Hg)
      Log Koa (Koawin est  ): 11.661
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00719 
           Octanol/air (Koa) model:  0.112 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.206 
           Mackay model           :  0.365 
           Octanol/air (Koa) model:  0.9 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  36.1679 E-12 cm3/molecule-sec
          Half-Life =     0.296 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.549 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.286 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3415
          Log Koc:  3.533 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.252E+001  L/mol-sec
      Kb Half-Life at pH 8:       8.549  hours  
      Kb Half-Life at pH 7:       3.562  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.893 (BCF = 78.23)
           log Kow used: 4.46 (estimated)
     Volatilization from Water:
        Henry LC:  1.54E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.869E+005  hours   (2.862E+004 days)
        Half-Life from Model Lake : 7.493E+006  hours   (3.122E+005 days)
     Removal In Wastewater Treatment:
        Total removal:              53.91  percent
        Total biodegradation:        0.51  percent
        Total sludge adsorption:    53.40  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       0.0131          7.1          1000       
       Water     10.4            900          1000       
       Soil      82.5            1.8e+003     1000       
       Sediment  7.1             8.1e+003     0          
         Persistence Time: 1.91e+003 hr

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