ChemSpider 2D Image | N-[1-(4-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide | C17H20ClN5O2S

N-[1-(4-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

  • Molecular FormulaC17H20ClN5O2S
  • Average mass393.891 Da
  • Monoisotopic mass393.102631 Da
  • ChemSpider ID12532895

More details:

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

1H-Pyrazole-4-sulfonamide, N-[1-[(4-chlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl]-3,5-dimethyl- [ACD/Index Name]
N-[1-(4-Chlorbenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3,5-dimethyl-1H-pyrazol-4-sulfonamid [German] [ACD/IUPAC Name]
N-[1-(4-Chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide [ACD/IUPAC Name]
N-[1-(4-Chlorobenzyl)-3,5-diméthyl-1H-pyrazol-4-yl]-3,5-diméthyl-1H-pyrazole-4-sulfonamide [French] [ACD/IUPAC Name]
[(3,5-dimethylpyrazol-4-yl)sulfonyl]{1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}amine
1092807-92-5 [RN]
3,5-Dimethyl-1H-pyrazole-4-sulfonic acid [1-(4-chloro-benzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-amide
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethyl-1H-pyrazole-4-sulfonamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 612.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.9±3.0 kJ/mol
    Flash Point: 324.1±34.3 °C
    Index of Refraction: 1.668
    Molar Refractivity: 103.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.52
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 166.87
    ACD/KOC (pH 5.5): 1354.93
    ACD/LogD (pH 7.4): 3.12
    ACD/BCF (pH 7.4): 131.50
    ACD/KOC (pH 7.4): 1067.75
    Polar Surface Area: 101 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 276.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-012  (Modified Grain method)
    Subcooled liquid VP: 4.59E-010 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):  1.715
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.712E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -11.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5963
   Biowin2 (Non-Linear Model)     :   0.0918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8227  (months      )
   Biowin4 (Primary Survey Model) :   2.8400  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3105
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4423
 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):  6.12E-008 Pa (4.59E-010 mm Hg)
  Log Koa (Koawin est  ): 14.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49 
       Octanol/air (Koa) model:  205 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1491 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.708 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3134
      Log Koc:  3.496 

 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 = 2.266 (BCF = 184.6)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.613E+009  hours   (2.339E+008 days)
    Half-Life from Model Lake : 6.124E+010  hours   (2.552E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              23.72  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.45  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       0.00298         3.42         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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