ChemSpider 2D Image | 3-{[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl}butan-2-one | C21H24ClN3OS

3-{[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl}butan-2-one

  • Molecular FormulaC21H24ClN3OS
  • Average mass401.953 Da
  • Monoisotopic mass401.132874 Da
  • ChemSpider ID2988450

More details:

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

2-Butanone, 3-[[3-(4-chlorophenyl)-5-(1,1-dimethylethyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]thio]- [ACD/Index Name]
3-{[3-(4-Chlorophenyl)-2-methyl-5-(2-methyl-2-propanyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl}-2-butanone [ACD/IUPAC Name]
3-{[3-(4-Chlorophényl)-2-méthyl-5-(2-méthyl-2-propanyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl}-2-butanone [French] [ACD/IUPAC Name]
3-{[3-(4-Chlorphenyl)-2-methyl-5-(2-methyl-2-propanyl)pyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl}-2-butanon [German] [ACD/IUPAC Name]
3-{[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl}butan-2-one
3-[5-tert-butyl-3-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanylbutan-2-one
3-[5-tert-Butyl-3-(4-chloro-phenyl)-2-methyl-pyrazolo[1,5-a]pyrimidin-7-ylsulfanyl]-butan-2-one
877792-22-8 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 114.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.18
    ACD/LogD (pH 5.5): 4.53
    ACD/BCF (pH 5.5): 1617.20
    ACD/KOC (pH 5.5): 6893.35
    ACD/LogD (pH 7.4): 4.53
    ACD/BCF (pH 7.4): 1617.21
    ACD/KOC (pH 7.4): 6893.40
    Polar Surface Area: 73 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 41.4±7.0 dyne/cm
    Molar Volume: 326.5±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-010  (Modified Grain method)
    Subcooled liquid VP: 1.48E-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):  0.02215
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -10.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.219
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2513
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7948  (months      )
   Biowin4 (Primary Survey Model) :   2.8583  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2582
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7049
 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):  1.97E-006 Pa (1.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.219
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.52 
       Octanol/air (Koa) model:  4.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6172 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.354E+004
      Log Koc:  4.132 

 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 = 3.924 (BCF = 8398)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.774E+008  hours   (3.239E+007 days)
    Half-Life from Model Lake :  8.48E+009  hours   (3.534E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.000335        1.28         1000       
   Water     2.38            1.44e+003    1000       
   Soil      49.9            2.88e+003    1000       
   Sediment  47.7            1.3e+004     0          
     Persistence Time: 5.2e+003 hr

    Click to predict properties on the Chemicalize site


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