ChemSpider 2D Image | Fenirofibrate | C17H17ClO4

Fenirofibrate

  • Molecular FormulaC17H17ClO4
  • Average mass320.767 Da
  • Monoisotopic mass320.081543 Da
  • ChemSpider ID61966

More details:

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

(±)-2-((a-(p-Chlorophenyl)-a-hydroxy-p-tolyl)oxy)-2-methylpropionic Acid
123612-42-0 [RN]
123612-43-1 [RN]
2-{4-[(4-Chlorophenyl)(hydroxy)methyl]phenoxy}-2-methylpropanoic acid [ACD/IUPAC Name]
2-{4-[(4-Chlorphenyl)(hydroxy)methyl]phenoxy}-2-methylpropansäure [German] [ACD/IUPAC Name]
2VG7825GP4
54419-31-7 [RN]
Acide 2-{4-[(4-chlorophényl)(hydroxy)méthyl]phénoxy}-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Fenirofibrate [INN]
FENIROFIBRATE, (-)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

06VGX43Z8S [DBID]
5358 [DBID]
UNII:06VGX43Z8S [DBID]
LF 2151 [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: 500.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 256.4±30.1 °C
    Index of Refraction: 1.596
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.24
    ACD/LogD (pH 7.4): -0.40
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 67 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 247.2±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-010  (Modified Grain method)
    Subcooled liquid VP: 5.54E-009 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):  67.8
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  108.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.537E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -11.535  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5918
   Biowin2 (Non-Linear Model)     :   0.2183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5380  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4260
   Biowin6 (MITI Non-Linear Model):   0.1381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2924
 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):  7.39E-007 Pa (5.54E-009 mm Hg)
  Log Koa (Koawin est  ): 15.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06 
       Octanol/air (Koa) model:  305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9300 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.2
      Log Koc:  2.183 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.469E+010  hours   (6.119E+008 days)
    Half-Life from Model Lake : 1.602E+011  hours   (6.676E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.000108        7.14         1000       
   Water     11.5            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.962           8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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