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Search term: MF = 'C_{14}H_{11}Cl_{2}NO_{2}'

ChemSpider 2D Image | meclofenamic acid | C14H11Cl2NO2

meclofenamic acid

  • Molecular FormulaC14H11Cl2NO2
  • Average mass296.149 Da
  • Monoisotopic mass295.016693 Da
  • ChemSpider ID3897

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

2-[(2,6-Dichlor-3-methylphenyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(2,6-Dichloro-3-methylphenyl)amino]benzoic acid [ACD/IUPAC Name]
211-419-5 [EINECS]
644-62-2 [RN]
Acide 2-[(2,6-dichloro-3-méthylphényl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-((2,6-dichloro-3-methylphenyl)amino)-
Benzoic acid, 2-[(2,6-dichloro-3-methylphenyl)amino]- [ACD/Index Name]
meclofenamate
meclofenamic acid [USAN]
[644-62-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2221428 [DBID]
C07117 [DBID]
CCRIS 5532 [DBID]
CI 583 [DBID]
CI-583 [DBID]
CL 583 [DBID]
D02341 [DBID]
DivK1c_000504 [DBID]
INF 4668 [DBID]
INF-4668 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      2420 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 644622; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2420 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 644622; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 399.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 195.3±27.9 °C
Index of Refraction: 1.663
Molar Refractivity: 77.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 284.82
ACD/KOC (pH 5.5): 577.70
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 19.05
ACD/KOC (pH 7.4): 38.63
Polar Surface Area: 49 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 208.2±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-009  (Modified Grain method)
    MP  (exp database):  257 deg C
    Subcooled liquid VP: 2.18E-006 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):  0.0934
       log Kow used: 6.02 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  30 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11668 mg/L
    Wat Sol (Exper. database match) =  30.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.674E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -9.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.301
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2395
   Biowin2 (Non-Linear Model)     :   0.0157
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0096  (months      )
   Biowin4 (Primary Survey Model) :   2.9206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1535
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9251
 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):  0.000291 Pa (2.18E-006 mm Hg)
  Log Koa (Koawin est  ): 15.301
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  491 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.272 
       Mackay model           :  0.452 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5362 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.362 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  762.5
      Log Koc:  2.882 

 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: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.872E+007  hours   (3.28E+006 days)
    Half-Life from Model Lake : 8.587E+008  hours   (3.578E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.000179        2.93         1000       
   Water     2.35            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  47.7            1.3e+004     0          
     Persistence Time: 5.25e+003 hr




                    

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