ChemSpider 2D Image | FLURBIPROFEN AXETIL | C19H19FO4

FLURBIPROFEN AXETIL

  • Molecular FormulaC19H19FO4
  • Average mass330.350 Da
  • Monoisotopic mass330.126740 Da
  • ChemSpider ID3278

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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-(acetyloxy)ethyl 2-(2-fluorobiphenyl-4-yl)propanoate
1-(acetyloxy)ethyl 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoate
1-Acetoxyethyl 2-(2-fluoro-[1,1'-biphenyl]-4-yl)propanoate
1-Acetoxyethyl 2-(2-fluoro-4-biphenylyl)propanoate [ACD/IUPAC Name]
1-acetoxyethyl 2-(2-fluorobiphenyl-4-yl)propanoate
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
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I0OU31PUI5 [DBID]
UNII:I0OU31PUI5 [DBID]
D01475 [DBID]
FP 83 [DBID]
FP-83 [DBID]
LFP 83 [DBID]

    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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