ChemSpider 2D Image | Ufenamate | C18H18F3NO2

Ufenamate

  • Molecular FormulaC18H18F3NO2
  • Average mass337.336 Da
  • Monoisotopic mass337.128967 Da
  • ChemSpider ID5430

More details:






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

2-[[3-(Trifluoromethyl)phenyl]amino]benzoic acid butyl Ester
2-{[3-(Trifluorométhyl)phényl]amino}benzoate de butyle [French] [ACD/IUPAC Name]
5349
67330-25-0 [RN]
8Z7O7C1SLZ
Benzoic acid, 2-[[3-(trifluoromethyl)phenyl]amino]-, butyl ester [ACD/Index Name]
Butyl 2-{[3-(trifluoromethyl)phenyl]amino}benzoate [ACD/IUPAC Name]
Butyl flufenamate
Butyl-2-{[3-(trifluormethyl)phenyl]amino}benzoat [German] [ACD/IUPAC Name]
combec [Trade name]
More...

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

BRN 2768727 [DBID]
D01823 [DBID]
HF 264 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Ufenamate is a topical analgesic.;Target:Ufenamate is an anthranilic acid-based anti-inflammatory drug developed for skin diseases, such as acute and chronic eczema, contact dermatitis, diaper dermatitis, miliaria and atopic dermatitis. MedChem Express HY-100009

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

Density: 1.2±0.1 g/cm3
Boiling Point: 394.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.2±27.9 °C
Index of Refraction: 1.537
Molar Refractivity: 86.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.87
ACD/LogD (pH 5.5): 5.86
ACD/BCF (pH 5.5): 16609.93
ACD/KOC (pH 5.5): 36519.66
ACD/LogD (pH 7.4): 5.86
ACD/BCF (pH 7.4): 16609.93
ACD/KOC (pH 7.4): 36519.66
Polar Surface Area: 38 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 276.4±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) =  6.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-006  (Modified Grain method)
    Subcooled liquid VP: 2.54E-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):  0.009154
       log Kow used: 6.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093121 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.92  (KowWin est)
  Log Kaw used:  -5.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1154
   Biowin2 (Non-Linear Model)     :   0.0312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2443  (months      )
   Biowin4 (Primary Survey Model) :   3.4763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1611
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3527
 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):  0.00339 Pa (2.54E-005 mm Hg)
  Log Koa (Koawin est  ): 12.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000886 
       Octanol/air (Koa) model:  0.362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.031 
       Mackay model           :  0.0662 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1213 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0486 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.041E+004
      Log Koc:  4.607 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.626 (BCF = 4.223e+004)
       log Kow used: 6.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7794  hours   (324.8 days)
    Half-Life from Model Lake : 8.518E+004  hours   (3549 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0311          3.46         1000       
   Water     1.59            1.44e+003    1000       
   Soil      32              2.88e+003    1000       
   Sediment  66.4            1.3e+004     0          
     Persistence Time: 4.66e+003 hr




                    

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