ChemSpider 2D Image | 3,4-Dihydro-2(1H)-isoquinolinyl[5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone | C21H19F3N4OS

3,4-Dihydro-2(1H)-isoquinolinyl[5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

  • Molecular FormulaC21H19F3N4OS
  • Average mass432.462 Da
  • Monoisotopic mass432.123169 Da
  • ChemSpider ID12550070

More details:

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

3,4-Dihydro-2(1H)-isochinolinyl[5-(2-thienyl)-7-(trifluormethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinoléinyl[5-(2-thiényl)-7-(trifluorométhyl)-4,5,6,7-tétrahydropyrazolo[1,5-a]pyrimidin-3-yl]méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinolinyl[5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone [ACD/IUPAC Name]
3,4-Dihydroisoquinolin-2(1H)-yl[5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
Methanone, (3,4-dihydro-2(1H)-isoquinolinyl)[4,5,6,7-tetrahydro-5-(2-thienyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]- [ACD/Index Name]
(3,4-Dihydro-1H-isoquinolin-2-yl)-(5-thiophen-2-yl-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidin-3-yl)-methanone
(3,4-dihydroisoquinolin-2(1H)-yl)(5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)methanone
2-{[5-(2-thienyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
2-1,2,3,4-tetrahydroisoquinolyl 5-(2-thienyl)-7-(trifluoromethyl)(4H,5H,6H,7H-pyrazolo[1,5-a]1,3-diazaperhydroin-3-yl) ketone
3,4-dihydroisoquinolin-2(1H)-yl[5-(thiophen-2-yl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 621.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.5±31.5 °C
    Index of Refraction: 1.695
    Molar Refractivity: 109.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 501.07
    ACD/KOC (pH 5.5): 2979.79
    ACD/LogD (pH 7.4): 3.86
    ACD/BCF (pH 7.4): 501.10
    ACD/KOC (pH 7.4): 2979.96
    Polar Surface Area: 78 Å2
    Polarizability: 43.4±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 284.7±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-011  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  2.046
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65426 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.676E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -13.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0523
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4665  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9779  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5569
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0697
 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):  5.51E-007 Pa (4.13E-009 mm Hg)
  Log Koa (Koawin est  ): 16.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.8350 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.405E+004
      Log Koc:  4.973 

 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 = 1.980 (BCF = 95.55)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.512E+011  hours   (3.963E+010 days)
    Half-Life from Model Lake : 1.038E+013  hours   (4.324E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       7.48e-007       2.96         1000       
   Water     4.86            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.5             3.89e+004    0          
     Persistence Time: 7.55e+003 hr

    Click to predict properties on the Chemicalize site


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