ChemSpider 2D Image | Methyl 5-{[4-(2-phenyl-2-propanyl)phenoxy]methyl}-2-furoate | C22H22O4

Methyl 5-{[4-(2-phenyl-2-propanyl)phenoxy]methyl}-2-furoate

  • Molecular FormulaC22H22O4
  • Average mass350.408 Da
  • Monoisotopic mass350.151794 Da
  • ChemSpider ID5380151

More details:

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

2-Furancarboxylic acid, 5-[[4-(1-methyl-1-phenylethyl)phenoxy]methyl]-, methyl ester [ACD/Index Name]
5-{[4-(2-Phényl-2-propanyl)phénoxy]méthyl}-2-furoate de méthyle [French] [ACD/IUPAC Name]
832740-52-0 [RN]
METHYL 5-[4-(2-PHENYLPROPAN-2-YL)PHENOXYMETHYL]FURAN-2-CARBOXYLATE
Methyl 5-{[4-(2-phenyl-2-propanyl)phenoxy]methyl}-2-furoate [ACD/IUPAC Name]
Methyl 5-{[4-(2-phenylpropan-2-yl)phenoxy]methyl}-2-furoate
methyl 5-{[4-(2-phenylpropan-2-yl)phenoxy]methyl}furan-2-carboxylate
Methyl-5-{[4-(2-phenyl-2-propanyl)phenoxy]methyl}-2-furoat [German] [ACD/IUPAC Name]
5-[4-(1-Methyl-1-phenyl-ethyl)-phenoxymethyl]-fura
5-[4-(1-Methyl-1-phenyl-ethyl)-phenoxymethyl]-furan-2-carboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02534326 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 488.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.2±28.7 °C
    Index of Refraction: 1.560
    Molar Refractivity: 99.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 5.17
    ACD/BCF (pH 5.5): 4988.75
    ACD/KOC (pH 5.5): 15438.86
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 4988.75
    ACD/KOC (pH 7.4): 15438.86
    Polar Surface Area: 49 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 40.5±3.0 dyne/cm
    Molar Volume: 308.1±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.51E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  0.1664
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.527E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -5.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.9883
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4997  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3122
   Biowin6 (MITI Non-Linear Model):   0.1027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2259
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 11.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.0516 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.805 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.6751 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.085E+005
      Log Koc:  5.319 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.048E-001  L/mol-sec
  Kb Half-Life at pH 8:      76.574  days   
  Kb Half-Life at pH 7:       2.096  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.419 (BCF = 2624)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.216E+004  hours   (1756 days)
    Half-Life from Model Lake :   4.6E+005  hours   (1.917E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  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       0.0648          3.74         1000       
   Water     7.77            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  37              8.1e+003     0          
     Persistence Time: 1.94e+003 hr

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