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ChemSpider 2D Image | Gemfibrozil | C15H22O3

Gemfibrozil

  • Molecular FormulaC15H22O3
  • Average mass250.333 Da
  • Monoisotopic mass250.156891 Da
  • ChemSpider ID3345

More details:

Featured data source
The Merck Index Online

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

2,2-Dimethyl-5-(2,5-dimethylphenoxy)pentanoic acid
2,2-Dimethyl-5-(2,5-xylyloxy)valeric acid
247-280-2 [EINECS]
25812-30-0 [RN]
5-(2,5-Dimethylphenoxy)-2,2-dimethylpentanoic acid [ACD/IUPAC Name]
5-(2,5-Dimethylphenoxy)-2,2-dimethylpentansäure [German] [ACD/IUPAC Name]
Acide 5-(2,5-diméthylphénoxy)-2,2-diméthylpentanoïque [French] [ACD/IUPAC Name]
Gemfibrozil [BAN] [INN] [USAN] [Wiki]
Gemfibrozilo [Spanish] [INN]
gemfibrozilum [Latin]
More...

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

3899 [DBID]
Q8X02027X3 [DBID]
YV7120000 [DBID]
AIDS121781 [DBID]
AIDS-121781 [DBID]
BPBio1_000251 [DBID]
BRN 1881200 [DBID]
BSPBio_000227 [DBID]
BSPBio_002060 [DBID]
CCRIS 318 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 394.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 141.6±18.1 °C
Index of Refraction: 1.512
Molar Refractivity: 71.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 137.10
ACD/KOC (pH 5.5): 690.52
ACD/LogD (pH 7.4): 1.58
ACD/BCF (pH 7.4): 2.19
ACD/KOC (pH 7.4): 11.03
Polar Surface Area: 47 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 239.7±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-005  (Modified Grain method)
    MP  (exp database):  62 deg C
    BP  (exp database):  158.5 @ 0.02 mm Hg deg C
    Subcooled liquid VP: 6.76E-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):  4.964
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4247 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -6.313  (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)         :   0.7584
   Biowin2 (Non-Linear Model)     :   0.8552
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5906  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6680
   Biowin6 (MITI Non-Linear Model):   0.6123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2444
 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):  0.00901 Pa (6.76E-005 mm Hg)
  Log Koa (Koawin est  ): 11.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000333 
       Octanol/air (Koa) model:  0.0297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0119 
       Mackay model           :  0.0259 
       Octanol/air (Koa) model:  0.704 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.3860 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  453.3
      Log Koc:  2.656 

 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: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.785E+004  hours   (3244 days)
    Half-Life from Model Lake : 8.494E+005  hours   (3.539E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.10  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.48  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       0.0453          3.12         1000       
   Water     10.9            900          1000       
   Soil      73.9            1.8e+003     1000       
   Sediment  15.1            8.1e+003     0          
     Persistence Time: 1.67e+003 hr

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