ChemSpider 2D Image | clofenamic acid | C13H10ClNO2

clofenamic acid

  • Molecular FormulaC13H10ClNO2
  • Average mass247.677 Da
  • Monoisotopic mass247.040009 Da
  • ChemSpider ID75155

More details:

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

13278-36-9 [RN]
2-[(3-Chlorophenyl)amino]benzoic acid [ACD/IUPAC Name]
2-[(3-Chlorphenyl)amino]benzoesäure [German] [ACD/IUPAC Name]
Acide 2-[(3-chlorophényl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(3-chlorophenyl)amino]- [ACD/Index Name]
clofenamic acid [INN]
N-(3-chlorophenyl)anthranilic acid
(6-CHLOROPYRIMIDIN-4-YL)METHANOL
18196-80-0 [RN]
2-((3-Chlorophenyl)amino)benzoic acid
More...

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

AJ-333/13050074 [DBID]
NSC 49135 [DBID]
NSC49135 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 403.7±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 198.0±24.6 °C
Index of Refraction: 1.673
Molar Refractivity: 67.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.30
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 76.10
ACD/KOC (pH 5.5): 233.61
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 4.56
ACD/KOC (pH 7.4): 13.99
Polar Surface Area: 49 Å2
Polarizability: 26.7±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 180.0±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) =  4.83
    Log Kow (Exper. database match) =  5.43
       Exper. Ref:  Terada,H et al. (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.45E-007  (Modified Grain method)
    Subcooled liquid VP: 1.2E-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):  0.5618
       log Kow used: 5.43 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6093 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 :   1.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.742E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (exp database)
  Log Kaw used:  -9.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3903
   Biowin2 (Non-Linear Model)     :   0.1183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3981  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2244  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2665
   Biowin6 (MITI Non-Linear Model):   0.0651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3419
 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):  0.0016 Pa (1.2E-005 mm Hg)
  Log Koa (Koawin est  ): 14.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00187 
       Octanol/air (Koa) model:  103 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0634 
       Mackay model           :  0.13 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.8806 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  273.3
      Log Koc:  2.437 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.43 (expkow database)

 Volatilization from Water:
    Henry LC:  1.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.869E+007  hours   (2.445E+006 days)
    Half-Life from Model Lake : 6.402E+008  hours   (2.668E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       8.66e-005       1.63         1000       
   Water     5.83            900          1000       
   Soil      61.6            1.8e+003     1000       
   Sediment  32.6            8.1e+003     0          
     Persistence Time: 2.67e+003 hr

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