ChemSpider 2D Image | {7-[Chloro(difluoro)methyl]-5-(2-thienyl)pyrazolo[1,5-a]pyrimidin-2-yl}(2,6-dimethyl-1-piperidinyl)methanone | C19H19ClF2N4OS

{7-[Chloro(difluoro)methyl]-5-(2-thienyl)pyrazolo[1,5-a]pyrimidin-2-yl}(2,6-dimethyl-1-piperidinyl)methanone

  • Molecular FormulaC19H19ClF2N4OS
  • Average mass424.895 Da
  • Monoisotopic mass424.093628 Da
  • ChemSpider ID3204705

More details:

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

{7-[Chlor(difluor)methyl]-5-(2-thienyl)pyrazolo[1,5-a]pyrimidin-2-yl}(2,6-dimethyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
{7-[Chloro(difluoro)methyl]-5-(2-thienyl)pyrazolo[1,5-a]pyrimidin-2-yl}(2,6-dimethyl-1-piperidinyl)methanone [ACD/IUPAC Name]
{7-[Chloro(difluoro)méthyl]-5-(2-thiényl)pyrazolo[1,5-a]pyrimidin-2-yl}(2,6-diméthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
{7-[Chloro(difluoro)methyl]-5-(2-thienyl)pyrazolo[1,5-a]pyrimidin-2-yl}(2,6-dimethylpiperidin-1-yl)methanone
Methanone, [7-(chlorodifluoromethyl)-5-(2-thienyl)pyrazolo[1,5-a]pyrimidin-2-yl](2,6-dimethyl-1-piperidinyl)- [ACD/Index Name]
[7-(Chloro-difluoro-methyl)-5-thiophen-2-yl-pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethyl-piperidin-1-yl)-methanone
{7-[chloro(difluoro)methyl]-5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl}(2,6-dimethylpiperidin-1-yl)methanone
2,6-dimethylpiperidyl 7-(chlorodifluoromethyl)-5-(2-thienyl)(8-hydropyrazolo[1,5-a]pyrimidin-2-yl) ketone
7-[chloro(difluoro)methyl]-2-[(2,6-dimethylpiperidin-1-yl)carbonyl]-5-(2-thienyl)pyrazolo[1,5-a]pyrimidine

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

A2828/0119451 [DBID]
EU-0086613 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 107.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 516.19
ACD/KOC (pH 5.5): 3043.91
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 516.19
ACD/KOC (pH 7.4): 3043.91
Polar Surface Area: 79 Å2
Polarizability: 42.5±0.5 10-24cm3
Surface Tension: 50.2±7.0 dyne/cm
Molar Volume: 285.8±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-011  (Modified Grain method)
    Subcooled liquid VP: 6.04E-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):  0.08255
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1544 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.966E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -13.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4601
   Biowin2 (Non-Linear Model)     :   0.0197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8207  (months      )
   Biowin4 (Primary Survey Model) :   3.1861  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1959
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9981
 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):  8.05E-007 Pa (6.04E-009 mm Hg)
  Log Koa (Koawin est  ): 18.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73 
       Octanol/air (Koa) model:  4.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.1124 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.582 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.958E+004
      Log Koc:  4.292 

 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 = 3.280 (BCF = 1906)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.666E+011  hours   (2.361E+010 days)
    Half-Life from Model Lake : 6.181E+012  hours   (2.575E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              82.41  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.70  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       1.7e-006        3.17         1000       
   Water     5.46            1.44e+003    1000       
   Soil      70.5            2.88e+003    1000       
   Sediment  24              1.3e+004     0          
     Persistence Time: 3.73e+003 hr

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