ChemSpider 2D Image | Clinofibrate | C28H36O6

Clinofibrate

  • Molecular FormulaC28H36O6
  • Average mass468.582 Da
  • Monoisotopic mass468.251190 Da
  • ChemSpider ID2685

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

2,2'-[1,1-Cyclohexandiylbis(4,1-phenylenoxy)]bis(2-methylbutansäure) [German] [ACD/IUPAC Name]
2,2'-[1,1-Cyclohexanediylbis(4,1-phenyleneoxy)]bis(2-methylbutanoic acid) [ACD/IUPAC Name]
2,2'-[Cyclohexane-1,1-diylbis(4,1-phenyleneoxy)]bis(2-methylbutanoic acid)
2,2'-[cyclohexane-1,1-diylbis(benzene-4,1-diyloxy)]bis(2-methylbutanoic acid)
30299-08-2 [RN]
4421
Acide 2,2'-[1,1-cyclohexanediylbis(4,1-phénylèneoxy)]bis(2-méthylbutanoïque) [French] [ACD/IUPAC Name]
Butanoic acid, 2,2'-[cyclohexylidenebis(4,1-phenyleneoxy)]bis[2-methyl- [ACD/Index Name]
Clinofibrate [INN] [JP15] [Wiki]
[30299-08-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0374EZJ8CU [DBID]
UNII:0374EZJ8CU [DBID]
BRN 2230067 [DBID]
D01300 [DBID]
S 8527 [DBID]
S-8527 [DBID]
UNII-0374EZJ8CU [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 613.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 198.1±25.0 °C
Index of Refraction: 1.559
Molar Refractivity: 129.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.71
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 2.67
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 402.7±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-013  (Modified Grain method)
    Subcooled liquid VP: 8.35E-011 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):  0.004641
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012138 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 :   4.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.135E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -11.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3819
   Biowin2 (Non-Linear Model)     :   0.0460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1402  (months      )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5386
   Biowin6 (MITI Non-Linear Model):   0.1406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0668
 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):  1.11E-008 Pa (8.35E-011 mm Hg)
  Log Koa (Koawin est  ): 18.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  269 
       Octanol/air (Koa) model:  7.64E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.5251 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.371E+006
      Log Koc:  6.137 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.737E+010  hours   (1.141E+009 days)
    Half-Life from Model Lake : 2.986E+011  hours   (1.244E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.00186         3.8          1000       
   Water     1.41            1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  55.5            1.3e+004     0          
     Persistence Time: 5.92e+003 hr




                    

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