ChemSpider 2D Image | 1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N-phenyl-1H-pyrrole-2-sulfonamide | C16H11ClF3N3O2S

1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N-phenyl-1H-pyrrole-2-sulfonamide

  • Molecular FormulaC16H11ClF3N3O2S
  • Average mass401.791 Da
  • Monoisotopic mass401.021271 Da
  • ChemSpider ID1228012

More details:

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

1-[3-Chlor-5-(trifluormethyl)-2-pyridinyl]-N-phenyl-1H-pyrrol-2-sulfonamid [German] [ACD/IUPAC Name]
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-N-phenyl-1H-pyrrole-2-sulfonamide [ACD/IUPAC Name]
1-[3-Chloro-5-(trifluorométhyl)-2-pyridinyl]-N-phényl-1H-pyrrole-2-sulfonamide [French] [ACD/IUPAC Name]
1H-Pyrrole-2-sulfonamide, 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-phenyl- [ACD/Index Name]
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-phenyl-1H-pyrrole-2-sulfonamide
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-phenylpyrrole-2-sulfonamide
321433-63-0 [RN]
MFCD00214836 [MDL number]

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

ZINC01401707 [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: 504.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.4±3.0 kJ/mol
    Flash Point: 258.8±32.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 93.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 648.11
    ACD/KOC (pH 5.5): 3577.93
    ACD/LogD (pH 7.4): 3.87
    ACD/BCF (pH 7.4): 481.12
    ACD/KOC (pH 7.4): 2656.04
    Polar Surface Area: 72 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 268.5±7.0 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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.63E-010  (Modified Grain method)
    Subcooled liquid VP: 6.96E-008 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):  2.062
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.213E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -12.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1731
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3995  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3762
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3388
 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):  9.28E-006 Pa (6.96E-008 mm Hg)
  Log Koa (Koawin est  ): 16.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  2.51E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.921 
       Mackay model           :  0.963 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.2037 E-12 cm3/molecule-sec
      Half-Life =     0.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.655E+005
      Log Koc:  5.424 

 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 = 2.150 (BCF = 141.2)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.78E+010  hours   (4.075E+009 days)
    Half-Life from Model Lake : 1.067E+012  hours   (4.445E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       3.81e-007       3.88         1000       
   Water     4.43            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.841           3.89e+004    0          
     Persistence Time: 7.83e+003 hr

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