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ChemSpider 2D Image | 2-(3-(Trifluoromethyl)anilino)pyridine-3-Sulfonamide | C12H10F3N3O2S

2-(3-(Trifluoromethyl)anilino)pyridine-3-Sulfonamide

  • Molecular FormulaC12H10F3N3O2S
  • Average mass317.287 Da
  • Monoisotopic mass317.044586 Da
  • ChemSpider ID789240

More details:

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

2-(3-(Trifluoromethyl)anilino)pyridine-3-Sulfonamide
2-{[3-(Trifluormethyl)phenyl]amino}-3-pyridinsulfonamid [German] [ACD/IUPAC Name]
2-{[3-(Trifluoromethyl)phenyl]amino}-3-pyridinesulfonamide [ACD/IUPAC Name]
2-{[3-(Trifluorométhyl)phényl]amino}-3-pyridinesulfonamide [French] [ACD/IUPAC Name]
3-Pyridinesulfonamide, 2-[[3-(trifluoromethyl)phenyl]amino]- [ACD/Index Name]
2-[3-(trifluoromethyl)anilino]-3-pyridinesulfonamide
2-[3-(trifluoromethyl)anilino]pyridine-3-sulfonamide
38025-92-2 [RN]
4bo3
AC1LICZX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-333/36118012 [DBID]
MLS000540137 [DBID]
SMR000162122 [DBID]
ZINC00481463 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 436.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 217.6±31.5 °C
    Index of Refraction: 1.581
    Molar Refractivity: 70.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 97.25
    ACD/KOC (pH 5.5): 921.36
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 96.65
    ACD/KOC (pH 7.4): 915.63
    Polar Surface Area: 93 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 211.2±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  263.2
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1270 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.777E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -10.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.257
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3122
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6359  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9884  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3133
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5313
 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):  0.000501 Pa (3.76E-006 mm Hg)
  Log Koa (Koawin est  ): 12.257
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00598 
       Octanol/air (Koa) model:  0.444 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.178 
       Mackay model           :  0.324 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1235 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.564 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.235E+004
      Log Koc:  4.092 

 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 = 0.713 (BCF = 5.165)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  9.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+009  hours   (4.638E+007 days)
    Half-Life from Model Lake : 1.214E+010  hours   (5.059E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       6.24e-006       9.13         1000       
   Water     27.9            4.32e+003    1000       
   Soil      72              8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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