ChemSpider 2D Image | 1-phenylsulfonamide-3-trifluoromethyl-5-parabromophenylpyrazole | C16H11BrF3N3O2S

1-phenylsulfonamide-3-trifluoromethyl-5-parabromophenylpyrazole

  • Molecular FormulaC16H11BrF3N3O2S
  • Average mass446.242 Da
  • Monoisotopic mass444.970734 Da
  • ChemSpider ID1353

More details:

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

1-phenylsulfonamide-3-trifluoromethyl-5-parabromophenylpyrazole
4-[5-(4-Bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide [ACD/IUPAC Name]
4-[5-(4-Bromophényl)-3-(trifluorométhyl)-1H-pyrazol-1-yl]benzènesulfonamide [French] [ACD/IUPAC Name]
4-[5-(4-Bromphenyl)-3-(trifluormethyl)-1H-pyrazol-1-yl]benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]- [ACD/Index Name]
170569-93-4 [RN]
4-[5-(4-bromophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]benzene-1-sulfonamide
4-[5-(4-bromophenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
4-[5-(4-Bromo-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
845674-84-2 [RN]
More...

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

AB21512 [DBID]
CTK5I7215 [DBID]
SCHEMBL3900112 [DBID]
ZINC02047040 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 559.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 292.1±32.9 °C
    Index of Refraction: 1.640
    Molar Refractivity: 95.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 230.99
    ACD/KOC (pH 5.5): 1711.81
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 229.76
    ACD/KOC (pH 7.4): 1702.73
    Polar Surface Area: 86 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 263.8±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.1E-011  (Modified Grain method)
    Subcooled liquid VP: 8.97E-009 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):  0.8655
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23056 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.817E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -10.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0957
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5641  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7760  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3226
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0228
 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):  1.2E-006 Pa (8.97E-009 mm Hg)
  Log Koa (Koawin est  ): 14.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51 
       Octanol/air (Koa) model:  142 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6681 E-12 cm3/molecule-sec
      Half-Life =     1.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.807 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.471E+005
      Log Koc:  5.168 

 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 = 2.239 (BCF = 173.4)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.417E+009  hours   (1.84E+008 days)
    Half-Life from Model Lake : 4.819E+010  hours   (2.008E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       6.97e-005       29.6         1000       
   Water     4.26            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.12            3.89e+004    0          
     Persistence Time: 7.95e+003 hr

    Click to predict properties on the Chemicalize site


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