ChemSpider 2D Image | [5-Cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl](3,4-dihydro-2(1H)-isoquinolinyl)methanone | C20H18F2N4O

[5-Cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl](3,4-dihydro-2(1H)-isoquinolinyl)methanone

  • Molecular FormulaC20H18F2N4O
  • Average mass368.380 Da
  • Monoisotopic mass368.144867 Da
  • ChemSpider ID1619071

More details:

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

[5-Cyclopropyl-7-(difluormethyl)pyrazolo[1,5-a]pyrimidin-3-yl](3,4-dihydro-2(1H)-isochinolinyl)methanon [German] [ACD/IUPAC Name]
[5-Cyclopropyl-7-(difluorométhyl)pyrazolo[1,5-a]pyrimidin-3-yl](3,4-dihydro-2(1H)-isoquinoléinyl)méthanone [French] [ACD/IUPAC Name]
[5-Cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl](3,4-dihydro-2(1H)-isoquinolinyl)methanone [ACD/IUPAC Name]
Methanone, [5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl](3,4-dihydro-2(1H)-isoquinolinyl)- [ACD/Index Name]
(5-Cyclopropyl-7-difluoromethyl-pyrazolo[1,5-a]pyrimidin-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)-methanone
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl](3,4-dihydroisoquinolin-2(1H)-yl)methanone
2-{[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
438223-28-0 [RN]
7-(difluoromethyl)-5-cyclopropyl(8-hydropyrazolo[1,5-a]pyrimidin-3-yl) 2-1,2,3,4-tetrahydroisoquinolyl ketone

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

MLS000052595 [DBID]
SMR000082133 [DBID]
ZINC02744035 [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: 1.715
    Molar Refractivity: 96.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.08
    ACD/LogD (pH 5.5): 2.78
    ACD/BCF (pH 5.5): 76.89
    ACD/KOC (pH 5.5): 778.95
    ACD/LogD (pH 7.4): 2.78
    ACD/BCF (pH 7.4): 76.89
    ACD/KOC (pH 7.4): 778.95
    Polar Surface Area: 51 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 246.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-010  (Modified Grain method)
    Subcooled liquid VP: 5.77E-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):  7.123
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.293 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.675E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -12.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8917
   Biowin2 (Non-Linear Model)     :   0.8352
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1812  (months      )
   Biowin4 (Primary Survey Model) :   3.3846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2448
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8418
 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):  7.69E-006 Pa (5.77E-008 mm Hg)
  Log Koa (Koawin est  ): 16.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  4.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.5769 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.652E+004
      Log Koc:  4.218 

 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 = 1.850 (BCF = 70.73)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.193E+011  hours   (1.747E+010 days)
    Half-Life from Model Lake : 4.574E+012  hours   (1.906E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       2.88e-007       5.51         1000       
   Water     9.61            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.513           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

    Click to predict properties on the Chemicalize site


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