ChemSpider 2D Image | 1-Acetoxyethyl 2-(2-fluoro-4-biphenylyl)propanoate | C19H19FO4

1-Acetoxyethyl 2-(2-fluoro-4-biphenylyl)propanoate

  • Molecular FormulaC19H19FO4
  • Average mass330.350 Da
  • Monoisotopic mass330.126740 Da
  • ChemSpider ID21234197

More details:

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

[1,1'-Biphenyl]-4-acetic acid, 2-fluoro-α-methyl-, 1-(acetyloxy)ethyl ester [ACD/Index Name]
1-Acetoxyethyl 2-(2-fluoro-4-biphenylyl)propanoate [ACD/IUPAC Name]
1-Acetoxyethyl-2-(2-fluor-4-biphenylyl)propanoat [German] [ACD/IUPAC Name]
2-(2-Fluoro-4-biphénylyl)propanoate de 1-acétoxyéthyle [French] [ACD/IUPAC Name]
91503-79-6 [RN]
FLURBIPROFEN AXETIL
UNII-I0OU31PUI5

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

Density: 1.2±0.1 g/cm3
Boiling Point: 424.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.9±3.0 kJ/mol
Flash Point: 203.0±22.2 °C
Index of Refraction: 1.529
Molar Refractivity: 87.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 620.46
ACD/KOC (pH 5.5): 3472.37
ACD/LogD (pH 7.4): 3.98
ACD/BCF (pH 7.4): 620.46
ACD/KOC (pH 7.4): 3472.37
Polar Surface Area: 53 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 282.4±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    Subcooled liquid VP: 1.93E-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):  1.363
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5667 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.891E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -6.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3114
   Biowin2 (Non-Linear Model)     :   0.1572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7788  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4407
   Biowin6 (MITI Non-Linear Model):   0.0072
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1486
 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):  0.00257 Pa (1.93E-005 mm Hg)
  Log Koa (Koawin est  ): 11.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.0297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0404 
       Mackay model           :  0.0853 
       Octanol/air (Koa) model:  0.704 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5799 E-12 cm3/molecule-sec
      Half-Life =     0.850 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0629 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.139E+004
      Log Koc:  4.057 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.356E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.914  days   
  Kb Half-Life at pH 7:      59.145  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.704 (BCF = 506.1)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     2E+005  hours   (8335 days)
    Half-Life from Model Lake : 2.182E+006  hours   (9.093E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.036           20.4         1000       
   Water     10.5            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  6.56            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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