ChemSpider 2D Image | clofurac | C14H15ClO2

clofurac

  • Molecular FormulaC14H15ClO2
  • Average mass250.721 Da
  • Monoisotopic mass250.076050 Da
  • ChemSpider ID62042

More details:

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

0V7WAB3NV4
2(3H)-Benzofuranone, 5-chloro-6-cyclohexyl- [ACD/Index Name]
5-Chlor-6-cyclohexyl-1-benzofuran-2(3H)-on [German] [ACD/IUPAC Name]
5-Chloro-6-cyclohexyl-1-benzofuran-2(3H)-one [ACD/IUPAC Name]
5-Chloro-6-cyclohexyl-1-benzofuran-2(3H)-one [French] [ACD/IUPAC Name]
5-Chloro-6-cyclohexyl-2(3H)-benzofuranone
60986-89-2 [RN]
clofurac [INN]
clofurac [French] [INN]
clofuraco [Spanish] [INN]
More...

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

FEMA 4631 [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: 378.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 197.2±23.3 °C
Index of Refraction: 1.580
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 814.37
ACD/KOC (pH 5.5): 4218.60
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 814.37
ACD/KOC (pH 7.4): 4218.60
Polar Surface Area: 26 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 199.2±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-006  (Modified Grain method)
    Subcooled liquid VP: 2.92E-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):  10.17
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.077E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -2.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7293
   Biowin2 (Non-Linear Model)     :   0.9350
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4126  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3658
   Biowin6 (MITI Non-Linear Model):   0.2840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3884
 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):  0.00389 Pa (2.92E-005 mm Hg)
  Log Koa (Koawin est  ): 6.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000771 
       Octanol/air (Koa) model:  1.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0271 
       Mackay model           :  0.0581 
       Octanol/air (Koa) model:  0.000119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1965 E-12 cm3/molecule-sec
      Half-Life =     0.877 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0426 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4948
      Log Koc:  3.694 

 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 = 2.332 (BCF = 214.6)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.88  hours   (1.162 days)
    Half-Life from Model Lake :      436.9  hours   (18.2 days)

 Removal In Wastewater Treatment:
    Total removal:              28.56  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.90  percent
    Total to Air:                1.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.808           21           1000       
   Water     15              900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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