ChemSpider 2D Image | 2-{4-[(4-Methylbenzoyl)oxy]phenyl}-2-oxoethyl 2-furoate | C21H16O6

2-{4-[(4-Methylbenzoyl)oxy]phenyl}-2-oxoethyl 2-furoate

  • Molecular FormulaC21H16O6
  • Average mass364.348 Da
  • Monoisotopic mass364.094696 Da
  • ChemSpider ID1025499

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

2-{4-[(4-Methylbenzoyl)oxy]phenyl}-2-oxoethyl 2-furoate [ACD/IUPAC Name]
2-{4-[(4-methylbenzoyl)oxy]phenyl}-2-oxoethyl furan-2-carboxylate
2-{4-[(4-Methylbenzoyl)oxy]phenyl}-2-oxoethyl-2-furoat [German] [ACD/IUPAC Name]
2-Furancarboxylic acid, 2-[4-[(4-methylbenzoyl)oxy]phenyl]-2-oxoethyl ester [ACD/Index Name]
2-Furoate de 2-{4-[(4-méthylbenzoyl)oxy]phényl}-2-oxoéthyle [French] [ACD/IUPAC Name]
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] furan-2-carboxylate
2-(4-((4-methylbenzoyl)oxy)phenyl)-2-oxoethyl furan-2-carboxylate
2-(4-{[(4-methylphenyl)carbonyl]oxy}phenyl)-2-oxoethyl furan-2-carboxylate
2-[4-(4-METHYLBENZOYLOXY)PHENYL]-2-OXOETHYL FURAN-2-CARBOXYLATE
667431-75-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/41608670 [DBID]
ZINC00992736 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 559.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 292.0±30.1 °C
    Index of Refraction: 1.590
    Molar Refractivity: 96.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.31
    ACD/BCF (pH 5.5): 1104.15
    ACD/KOC (pH 5.5): 5245.64
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1104.15
    ACD/KOC (pH 7.4): 5245.64
    Polar Surface Area: 83 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 50.5±3.0 dyne/cm
    Molar Volume: 285.7±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.75E-008  (Modified Grain method)
    Subcooled liquid VP: 4.67E-007 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):  6.449
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.207 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.59E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -8.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9839
   Biowin2 (Non-Linear Model)     :   0.9978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6892  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6147
   Biowin6 (MITI Non-Linear Model):   0.4480
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6076
 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):  6.23E-005 Pa (4.67E-007 mm Hg)
  Log Koa (Koawin est  ): 11.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0482 
       Octanol/air (Koa) model:  0.171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.635 
       Mackay model           :  0.794 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8225 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.164 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4824
      Log Koc:  3.683 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.438E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.291  days   
  Kb Half-Life at pH 7:      32.908  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.071 (BCF = 11.77)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.59E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+007  hours   (5.421E+005 days)
    Half-Life from Model Lake : 1.419E+008  hours   (5.914E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       0.00203         12.3         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.661           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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