ChemSpider 2D Image | 2-(Trifluoromethyl)benzenesulfonamide | C7H6F3NO2S

2-(Trifluoromethyl)benzenesulfonamide

  • Molecular FormulaC7H6F3NO2S
  • Average mass225.188 Da
  • Monoisotopic mass225.007126 Da
  • ChemSpider ID2058284

More details:

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

1869-24-5 [RN]
2-(Trifluormethyl)benzolsulfonamid [German] [ACD/IUPAC Name]
2-(Trifluoromethyl)benzene-1-sulfonamide
2-(Trifluoromethyl)benzenesulfonamide [ACD/IUPAC Name]
2-(Trifluorométhyl)benzènesulfonamide [French] [ACD/IUPAC Name]
2697078 [Beilstein]
Benzenesulfonamide, 2-(trifluoromethyl)- [ACD/Index Name]
ZSWR BXFFF [WLN]
[1869-24-5] [RN]
2-(????????????)????????????
More...

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

MFCD00042420 [DBID]
563552_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02584327 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      180-184 °C Manchester Organics L10815
      182 °C Jean-Claude Bradley Open Melting Point Dataset 1063
      188-192 °C Alfa Aesar L19717
      180-184 °C (Literature) Oakwood
      180-184 °C Parchem – fine & specialty chemicals 49267
      180-184 °C Oakwood 013873
  • Miscellaneous

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

Density: 1.5±0.1 g/cm3
Boiling Point: 320.5±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.2±3.0 kJ/mol
Flash Point: 147.7±30.7 °C
Index of Refraction: 1.494
Molar Refractivity: 44.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.28
ACD/KOC (pH 5.5): 98.55
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.25
ACD/KOC (pH 7.4): 97.88
Polar Surface Area: 69 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 151.9±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) =  1.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000574  (Modified Grain method)
    Subcooled liquid VP: 0.0023 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):  2347
       log Kow used: 1.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  261.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.247E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.33  (KowWin est)
  Log Kaw used:  -3.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.154
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1199
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1886  (months      )
   Biowin4 (Primary Survey Model) :   3.2484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1272
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.307 Pa (0.0023 mm Hg)
  Log Koa (Koawin est  ): 5.154
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-006 
       Octanol/air (Koa) model:  3.5E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000353 
       Mackay model           :  0.000782 
       Octanol/air (Koa) model:  2.8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0838 E-12 cm3/molecule-sec
      Half-Life =   127.650 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1083
      Log Koc:  3.035 

 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 = 0.327 (BCF = 2.121)
       log Kow used: 1.33 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      240.9  hours   (10.04 days)
    Half-Life from Model Lake :       2754  hours   (114.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.24            3.06e+003    1000       
   Water     44.8            1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 820 hr

Click to predict properties on the Chemicalize site


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