ChemSpider 2D Image | Alclofenac | C11H11ClO3

Alclofenac

  • Molecular FormulaC11H11ClO3
  • Average mass226.656 Da
  • Monoisotopic mass226.039673 Da
  • ChemSpider ID28714

More details:






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

[3-chloro-4-(prop-2-en-1-yloxy)phenyl]acetic acid
[4-(Allyloxy)-3-chlorophenyl]acetic acid [ACD/IUPAC Name]
[4-(Allyloxy)-3-chlorphenyl]essigsäure [German] [ACD/IUPAC Name]
22131-80-2 [RN]
244-795-4 [EINECS]
2826
Acide [4-(allyloxy)-3-chlorophényl]acétique [French] [ACD/IUPAC Name]
Alclofenaco [Spanish] [INN]
Alclofenacum [Latin] [INN]
More...

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

BRN 2116510 [DBID]
D01252 [DBID]
MY 101 [DBID]
W 7320 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      An aromatic ether in which the ether oxygen links an allyl group to the 4-position of (3-chlorophenyl)acetic acid.A non-steroidal anti-inflammatory drug, it was withdrawn from the UK market in 1979 du e to concerns with its association with vasculitis and rash. ChEBI CHEBI:31183
  • Gas Chromatography
    • Retention Index (Kovats):

      1807 (estimated with error: 89) NIST Spectra mainlib_30148, replib_120466
      1837 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 200 C; CAS no: 22131799; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP (100-120 mesh); Data type: Kovats RI; Authors: Macek, J.; Smolkova-Keulemansova, E., Correlation of the chromatographic retention of some phenylacetic and phenylpropionic acid derivatives with molecular structure, J. Chromatogr., 333, 1985, 309-317.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 368.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.9±3.0 kJ/mol
Flash Point: 176.6±25.1 °C
Index of Refraction: 1.553
Molar Refractivity: 57.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 3.58
ACD/KOC (pH 5.5): 37.96
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 47 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 44.3±3.0 dyne/cm
Molar Volume: 180.9±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) =  3.00
    Log Kow (Exper. database match) =  2.48
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-005  (Modified Grain method)
    MP  (exp database):  92.5 deg C
    Subcooled liquid VP: 0.000171 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):  600.3
       log Kow used: 2.48 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.242 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.898E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (exp database)
  Log Kaw used:  -6.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7165
   Biowin2 (Non-Linear Model)     :   0.7761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7233  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4573
   Biowin6 (MITI Non-Linear Model):   0.2633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1959
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 9.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.000711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.0538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6932 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.234 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.8
      Log Koc:  2.020 

 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: 2.48 (expkow database)

 Volatilization from Water:
    Henry LC:  2.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.457E+005  hours   (1.44E+004 days)
    Half-Life from Model Lake : 3.771E+006  hours   (1.571E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.0195          5.04         1000       
   Water     16.8            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.133           8.1e+003     0          
     Persistence Time: 1.55e+003 hr




                    

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