ChemSpider 2D Image | 2-[(4-Methylphenyl)sulfonyl]-5-(trifluoromethyl)aniline | C14H12F3NO2S

2-[(4-Methylphenyl)sulfonyl]-5-(trifluoromethyl)aniline

  • Molecular FormulaC14H12F3NO2S
  • Average mass315.311 Da
  • Monoisotopic mass315.054077 Da
  • ChemSpider ID2048742

More details:

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

2-[(4-Methylphenyl)sulfonyl]-5-(trifluormethyl)anilin [German] [ACD/IUPAC Name]
2-[(4-Methylphenyl)sulfonyl]-5-(trifluoromethyl)aniline [ACD/IUPAC Name]
2-[(4-Méthylphényl)sulfonyl]-5-(trifluorométhyl)aniline [French] [ACD/IUPAC Name]
Benzenamine, 2-[(4-methylphenyl)sulfonyl]-5-(trifluoromethyl)- [ACD/Index Name]
2-(4-methylbenzenesulfonyl)-5-(trifluoromethyl)aniline
2-(4-Methylphenyl)sulfonyl-5-(trifluoromethyl)aniline
2-[(4-methylphenyl)sulfonyl]-5-(trifluoromethyl)phenylamine
439094-14-1 [RN]
MFCD03012530 [MDL number]

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

ZINC02505793 [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: 437.5±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.4±3.0 kJ/mol
    Flash Point: 218.4±28.7 °C
    Index of Refraction: 1.553
    Molar Refractivity: 73.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.36
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 271.74
    ACD/KOC (pH 5.5): 1922.98
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 271.74
    ACD/KOC (pH 7.4): 1922.99
    Polar Surface Area: 69 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 229.9±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-007  (Modified Grain method)
    Subcooled liquid VP: 4.63E-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):  18.46
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.158E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -7.462  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1021
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7796  (months      )
   Biowin4 (Primary Survey Model) :   2.9415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2325
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4815
 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):  0.000617 Pa (4.63E-006 mm Hg)
  Log Koa (Koawin est  ): 10.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00486 
       Octanol/air (Koa) model:  0.0113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.149 
       Mackay model           :  0.28 
       Octanol/air (Koa) model:  0.474 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7070 E-12 cm3/molecule-sec
      Half-Life =     2.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.268 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9270
      Log Koc:  3.967 

 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 = 1.764 (BCF = 58.11)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  8.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+006  hours   (5.126E+004 days)
    Half-Life from Model Lake : 1.342E+007  hours   (5.593E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.80  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.66  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       0.00506         54.5         1000       
   Water     9.96            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.404           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

    Click to predict properties on the Chemicalize site


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