ChemSpider 2D Image | Methyl 2-[2-(4-methoxyphenyl)-5-oxotetrahydro-2-furanyl]-2-methylpropanoate | C16H20O5

Methyl 2-[2-(4-methoxyphenyl)-5-oxotetrahydro-2-furanyl]-2-methylpropanoate

  • Molecular FormulaC16H20O5
  • Average mass292.327 Da
  • Monoisotopic mass292.131073 Da
  • ChemSpider ID2035276

More details:






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

2-[2-(4-Méthoxyphényl)-5-oxotétrahydro-2-furanyl]-2-méthylpropanoate de méthyle [French] [ACD/IUPAC Name]
2-Furanacetic acid, tetrahydro-2-(4-methoxyphenyl)-α,α-dimethyl-5-oxo-, methyl ester [ACD/Index Name]
Methyl 2-[2-(4-methoxyphenyl)-5-oxotetrahydro-2-furanyl]-2-methylpropanoate [ACD/IUPAC Name]
Methyl-2-[2-(4-methoxyphenyl)-5-oxotetrahydro-2-furanyl]-2-methylpropanoat [German] [ACD/IUPAC Name]
681469-74-9 [RN]
AC1MBP52
AGN-PC-0KKJTS
AKOS004908956
methyl 2-(2-(4-methoxyphenyl)-5-oxotetrahydrofuran-2-yl)-2-methylpropanoate
methyl 2-[2-(4-methoxyphenyl)-5-oxooxolan-2-yl]-2-methylpropanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.2±0.1 g/cm3
    Boiling Point: 427.4±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.2±3.0 kJ/mol
    Flash Point: 188.6±27.4 °C
    Index of Refraction: 1.521
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.57
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.11
    ACD/KOC (pH 5.5): 339.58
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.11
    ACD/KOC (pH 7.4): 339.58
    Polar Surface Area: 62 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 42.7±3.0 dyne/cm
    Molar Volume: 249.1±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) =  2.02
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  396.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  140.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.03E-007  (Modified Grain method)
        Subcooled liquid VP: 1.04E-005 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):  254
           log Kow used: 2.02 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  34.653 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.73E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.065E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.02  (KowWin est)
      Log Kaw used:  -6.952  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.972
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7208
       Biowin2 (Non-Linear Model)     :   0.9970
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.3512  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.9343
       Biowin6 (MITI Non-Linear Model):   0.8938
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2507
     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):  0.00139 Pa (1.04E-005 mm Hg)
      Log Koa (Koawin est  ): 8.972
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00216 
           Octanol/air (Koa) model:  0.00023 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0725 
           Mackay model           :  0.148 
           Octanol/air (Koa) model:  0.0181 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  28.3117 E-12 cm3/molecule-sec
          Half-Life =     0.378 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.534 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  407.6
          Log Koc:  2.610 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.859 (BCF = 7.225)
           log Kow used: 2.02 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.73E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.667E+005  hours   (1.528E+004 days)
        Half-Life from Model Lake :     4E+006  hours   (1.667E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.26  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.17  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       0.0267          9.07         1000       
       Water     23.1            900          1000       
       Soil      76.8            1.8e+003     1000       
       Sediment  0.0913          8.1e+003     0          
         Persistence Time: 1.37e+003 hr
    
    
    
    
                        

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