ChemSpider 2D Image | 2-Methyl-5-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid | C15H12F3NO4S

2-Methyl-5-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid

  • Molecular FormulaC15H12F3NO4S
  • Average mass359.320 Da
  • Monoisotopic mass359.043915 Da
  • ChemSpider ID1098203

More details:

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

2-Methyl-5-{[3-(trifluormethyl)phenyl]sulfamoyl}benzoesäure [German] [ACD/IUPAC Name]
2-Methyl-5-{[3-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid [ACD/IUPAC Name]
Acide 2-méthyl-5-{[3-(trifluorométhyl)phényl]sulfamoyl}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-methyl-5-[[[3-(trifluoromethyl)phenyl]amino]sulfonyl]- [ACD/Index Name]
2-methyl-5-({[3-(trifluoromethyl)phenyl]amino}sulfonyl)benzoic acid

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

Density: 1.5±0.1 g/cm3
Boiling Point: 491.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 251.3±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 79.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 2.54
ACD/KOC (pH 5.5): 15.44
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.54
Polar Surface Area: 92 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 240.9±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-009  (Modified Grain method)
    Subcooled liquid VP: 1.39E-007 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):  3.907
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49498 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 :   4.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -8.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2876
   Biowin2 (Non-Linear Model)     :   0.0085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9052  (months      )
   Biowin4 (Primary Survey Model) :   2.9941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1712
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0619
 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):  1.85E-005 Pa (1.39E-007 mm Hg)
  Log Koa (Koawin est  ): 12.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.638 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.854 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5143 E-12 cm3/molecule-sec
      Half-Life =     1.423 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.891 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1112
      Log Koc:  3.046 

 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: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.466E+007  hours   (1.028E+006 days)
    Half-Life from Model Lake :  2.69E+008  hours   (1.121E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.002           34.2         1000       
   Water     8.92            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.21            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

Click to predict properties on the Chemicalize site


Advertisement