ChemSpider 2D Image | Frabuprofen | C26H33F3N2O2

Frabuprofen

  • Molecular FormulaC26H33F3N2O2
  • Average mass462.548 Da
  • Monoisotopic mass462.249420 Da
  • ChemSpider ID176789

More details:

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

2-(4-(α,α,α-Trifluoro-m-tolyl)-1-piperazinyl)ethyl (- )-p-isobutylhydratropate.
2-(4-Isobutylphényl)propanoate de 2-{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}éthyle [French] [ACD/IUPAC Name]
2-[4-(a,a,a-Trifluoro-m-tolyl)-1-piperazinyl]ethyl (±)-p-Isobutylhydratropate
2-{4-[3-(Trifluormethyl)phenyl]-1-piperazinyl}ethyl-2-(4-isobutylphenyl)propanoat [German] [ACD/IUPAC Name]
2-{4-[3-(Trifluoromethyl)phenyl]-1-piperazinyl}ethyl 2-(4-isobutylphenyl)propanoate [ACD/IUPAC Name]
86696-88-0 [RN]
Benzeneacetic acid, α-methyl-4-(2-methylpropyl)-, 2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl ester [ACD/Index Name]
Frabuprofen [INN]
Frabuprofen, (R)-
Frabuprofen, (S)-
More...

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

5490 [DBID]
4WNR8BK65S [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: 537.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.6±30.1 °C
Index of Refraction: 1.521
Molar Refractivity: 123.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 16845.64
ACD/KOC (pH 5.5): 27946.79
ACD/LogD (pH 7.4): 6.41
ACD/BCF (pH 7.4): 43828.64
ACD/KOC (pH 7.4): 72711.37
Polar Surface Area: 33 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 404.5±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) =  6.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.01885
       log Kow used: 6.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.167E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.82  (KowWin est)
  Log Kaw used:  -8.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1201
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1449  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4219  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3092
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9410
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  210 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.9048 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.460 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.687E+006
      Log Koc:  6.227 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.112E-002  L/mol-sec
  Kb Half-Life at pH 8:     195.066  days   
  Kb Half-Life at pH 7:       5.341  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.553 (BCF = 3.576e+004)
       log Kow used: 6.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.662E+006  hours   (2.776E+005 days)
    Half-Life from Model Lake : 7.268E+007  hours   (3.028E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.75  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.97  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       0.0015          2.92         1000       
   Water     0.718           4.32e+003    1000       
   Soil      52.5            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.39e+004 hr

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