ChemSpider 2D Image | 4-{[(4-Oxo-4-phenylbutanoyl)oxy]acetyl}phenyl 2-furoate | C23H18O7

4-{[(4-Oxo-4-phenylbutanoyl)oxy]acetyl}phenyl 2-furoate

  • Molecular FormulaC23H18O7
  • Average mass406.385 Da
  • Monoisotopic mass406.105255 Da
  • ChemSpider ID2727618

More details:

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

2-Furancarboxylic acid, 4-[2-(1,4-dioxo-4-phenylbutoxy)acetyl]phenyl ester [ACD/Index Name]
2-Furoate de 4-{2-[(4-oxo-4-phénylbutanoyl)oxy]acétyl}phényle [French] [ACD/IUPAC Name]
4-{[(4-Oxo-4-phenylbutanoyl)oxy]acetyl}phenyl 2-furoate [ACD/IUPAC Name]
4-{[(4-Oxo-4-phenylbutanoyl)oxy]acetyl}phenyl-2-furoat [German] [ACD/IUPAC Name]
4-{[(4-oxo-4-phenylbutanoyl)oxy]acetyl}phenyl furan-2-carboxylate
4-{2-[(4-oxo-4-phenylbutanoyl)oxy]acetyl}phenyl 2-furoate
4-{2-[(4-OXO-4-PHENYLBUTANOYL)OXY]ACETYL}PHENYL FURAN-2-CARBOXYLATE
Furan-2-carboxylic acid 4-[2-(4-oxo-4-phenyl-butyryloxy)-acetyl]-phenyl ester

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

Density: 1.3±0.1 g/cm3
Boiling Point: 593.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.8±28.7 °C
Index of Refraction: 1.582
Molar Refractivity: 105.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.53
ACD/KOC (pH 5.5): 2086.36
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 304.53
ACD/KOC (pH 7.4): 2086.36
Polar Surface Area: 100 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 316.1±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.95E-010  (Modified Grain method)
    Subcooled liquid VP: 3.31E-008 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):  13.28
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50.208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.396E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -11.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0442
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5586  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6729
   Biowin6 (MITI Non-Linear Model):   0.5207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4530
 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):  4.41E-006 Pa (3.31E-008 mm Hg)
  Log Koa (Koawin est  ): 14.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  45.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6417 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1711
      Log Koc:  3.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.874E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.646  days   
  Kb Half-Life at pH 7:      16.458  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.555 (BCF = 3.586)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.698E+010  hours   (7.076E+008 days)
    Half-Life from Model Lake : 1.853E+011  hours   (7.719E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.94e-005       5.88         1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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