ChemSpider 2D Image | N-[4-Bromo-1-(2-fluorobenzyl)-1H-pyrazol-3-yl]-3,4-difluorobenzenesulfonamide | C16H11BrF3N3O2S

N-[4-Bromo-1-(2-fluorobenzyl)-1H-pyrazol-3-yl]-3,4-difluorobenzenesulfonamide

  • Molecular FormulaC16H11BrF3N3O2S
  • Average mass446.242 Da
  • Monoisotopic mass444.970734 Da
  • ChemSpider ID12792683

More details:

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

Benzenesulfonamide, N-[4-bromo-1-[(2-fluorophenyl)methyl]-1H-pyrazol-3-yl]-3,4-difluoro- [ACD/Index Name]
N-[4-Brom-1-(2-fluorbenzyl)-1H-pyrazol-3-yl]-3,4-difluorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-[4-Bromo-1-(2-fluorobenzyl)-1H-pyrazol-3-yl]-3,4-difluorobenzenesulfonamide [ACD/IUPAC Name]
N-[4-Bromo-1-(2-fluorobenzyl)-1H-pyrazol-3-yl]-3,4-difluorobenzènesulfonamide [French] [ACD/IUPAC Name]
[(3,4-difluorophenyl)sulfonyl]{4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl}amine
1005910-94-0 [RN]
MFCD04226558
N-[4-Bromo-1-(2-fluoro-benzyl)-1H-pyrazol-3-yl]-3,4-difluoro-benzenesulfonamide
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-difluorobenzenesulfonamide

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 553.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.4±3.0 kJ/mol
    Flash Point: 288.3±32.9 °C
    Index of Refraction: 1.637
    Molar Refractivity: 95.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.07
    ACD/BCF (pH 5.5): 675.51
    ACD/KOC (pH 5.5): 3390.06
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 40.18
    ACD/KOC (pH 7.4): 201.63
    Polar Surface Area: 72 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 49.5±7.0 dyne/cm
    Molar Volume: 266.4±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6E-010  (Modified Grain method)
    Subcooled liquid VP: 5.17E-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):  0.2522
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.76764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.397E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -8.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.588
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.0052
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8562  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0908  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3865
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0653
 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):  6.89E-006 Pa (5.17E-008 mm Hg)
  Log Koa (Koawin est  ): 12.588
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  0.951 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2140 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.16E+004
      Log Koc:  4.500 

 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 = 2.722 (BCF = 527.1)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.108E+006  hours   (2.962E+005 days)
    Half-Life from Model Lake : 7.754E+007  hours   (3.231E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.00584         6.23         1000       
   Water     3.86            4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  5.08            3.89e+004    0          
     Persistence Time: 7.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement