ChemSpider 2D Image | Clofibric acid | C10H11ClO3

Clofibric acid

  • Molecular FormulaC10H11ClO3
  • Average mass214.645 Da
  • Monoisotopic mass214.039673 Da
  • ChemSpider ID2695

More details:

Featured data source
The Merck Index Online

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

2-(4-Chlorophenoxy)-2-methylpropanoic acid [ACD/IUPAC Name]
2-(4-chlorophenoxy)isobutyric acid
2-(4-Chlorphenoxy)-2-methylpropansäure [German] [ACD/IUPAC Name]
2-(p-Chlorophenoxy)-2-methylpropionic Acid
238-650-4 [EINECS]
4-06-00-00851 [Beilstein]
4-Chlorophenoxy-iso-butyric Acid
882-09-7 [RN]
a-(p-Chlorophenoxy)isobutyric Acid
Acide (p-chlorophenoxy)-2 methyl-2 propionique [French]
More...

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

2439 [DBID]
53PF01Q249 [DBID]
MFCD00004192 [DBID]
UE9455000 [DBID]
197777_ALDRICH [DBID]
BPBio1_000976 [DBID]
BRN 1874067 [DBID]
BSPBio_000886 [DBID]
BSPBio_002051 [DBID]
C13700 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 324.1±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.8±3.0 kJ/mol
Flash Point: 149.8±20.9 °C
Index of Refraction: 1.541
Molar Refractivity: 53.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.66
ACD/LogD (pH 7.4): -0.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 21.1±0.5 10-24cm3
Surface Tension: 43.7±3.0 dyne/cm
Molar Volume: 169.6±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) =  2.84
    Log Kow (Exper. database match) =  2.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  321.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.54E-005  (Modified Grain method)
    MP  (exp database):  118-119 deg C
    Subcooled liquid VP: 0.000628 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):  582.5
       log Kow used: 2.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  673.97 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 :   2.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.656E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (exp database)
  Log Kaw used:  -6.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4836
   Biowin2 (Non-Linear Model)     :   0.2918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6126  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6820  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5574
   Biowin6 (MITI Non-Linear Model):   0.3741
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0765
 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):  0.0837 Pa (0.000628 mm Hg)
  Log Koa (Koawin est  ): 8.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-005 
       Octanol/air (Koa) model:  0.000102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00129 
       Mackay model           :  0.00286 
       Octanol/air (Koa) model:  0.00808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.7506 E-12 cm3/molecule-sec
      Half-Life =     1.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.560 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00208 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.7
      Log Koc:  1.640 

 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: 2.57 (expkow database)

 Volatilization from Water:
    Henry LC:  2.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.917E+004  hours   (1632 days)
    Half-Life from Model Lake : 4.274E+005  hours   (1.781E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       0.153           33.1         1000       
   Water     16.4            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.153           8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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