ChemSpider 2D Image | N-(4-{[1-(4-Fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfamoyl}phenyl)acetamide | C20H21FN4O3S

N-(4-{[1-(4-Fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfamoyl}phenyl)acetamide

  • Molecular FormulaC20H21FN4O3S
  • Average mass416.469 Da
  • Monoisotopic mass416.131836 Da
  • ChemSpider ID1031118

More details:

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

Acetamide, N-[4-[[[1-[(4-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-yl]amino]sulfonyl]phenyl]- [ACD/Index Name]
N-(4-{[1-(4-Fluorbenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfamoyl}phenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-{[1-(4-Fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]sulfamoyl}phenyl)acetamide [ACD/IUPAC Name]
N-(4-{[1-(4-Fluorobenzyl)-3,5-diméthyl-1H-pyrazol-4-yl]sulfamoyl}phényl)acétamide [French] [ACD/IUPAC Name]
MFCD02608136
N-[4-({[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]amino}sulfonyl)phenyl]acetamide
N-[4-[[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]sulfamoyl]phenyl]acetamide
N-{4-[({1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl}amino)sulfonyl]phenyl}acetamide
N-{4-[1-(4-Fluoro-benzyl)-3,5-dimethyl-1H-pyrazol-4-ylsulfamoyl]-phenyl}-acetamide
ZINC01002401

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.625
    Molar Refractivity: 110.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.12
    ACD/LogD (pH 5.5): 2.62
    ACD/BCF (pH 5.5): 57.40
    ACD/KOC (pH 5.5): 631.50
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 50.42
    ACD/KOC (pH 7.4): 554.73
    Polar Surface Area: 101 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 47.9±7.0 dyne/cm
    Molar Volume: 311.6±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-013  (Modified Grain method)
    Subcooled liquid VP: 5.02E-011 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):  0.8339
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.48E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.346E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -13.737  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0588
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6680  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3287  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2895
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3257
 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):  6.69E-009 Pa (5.02E-011 mm Hg)
  Log Koa (Koawin est  ): 17.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  448 
       Octanol/air (Koa) model:  1.5E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.9382 E-12 cm3/molecule-sec
      Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.989 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    :  2.689E+004
      Log Koc:  4.430 

 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 = 2.422 (BCF = 264.2)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.48E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.667E+012  hours   (1.111E+011 days)
    Half-Life from Model Lake : 2.909E+013  hours   (1.212E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       2.39e-005       5.98         1000       
   Water     4               4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  1.96            3.89e+004    0          
     Persistence Time: 8.15e+003 hr

    Click to predict properties on the Chemicalize site


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