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

Molecular FormulaC₂₄H₂₃F₃N₄O₂
Average mass456.460 Da
Monoisotopic mass456.177307 Da
ChemSpider ID12550770

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Names and Synonyms

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

3,4-Dihydro-2(1H)-isochinolinyl[5-(3-methoxyphenyl)-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-(3-méthoxyphényl)-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-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone [ACD/IUPAC Name]

Methanone, (3,4-dihydro-2(1H)-isoquinolinyl)[4,5,6,7-tetrahydro-5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]- [ACD/Index Name]

(3,4-Dihydro-1H-isoquinolin-2-yl)-[5-(3-methoxy-phenyl)-7-trifluoromethyl-4,5,6,7-tetrahydro-pyrazolo[1,5-a]pyrimidin-3-yl]-methanone

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

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

5-(3-methoxyphenyl)-7-(trifluoromethyl)(4H,5H,6H,7H-pyrazolo[1,5-a]1,3-diazaperhydroin-3-yl) 2-1,2,3,4-tetrahydroisoquinolyl ketone

505071-84-1 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

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

Density:	1.4±0.1 g/cm³
Boiling Point:	635.5±55.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization:	93.9±3.0 kJ/mol
Flash Point:	338.1±31.5 °C
Index of Refraction:	1.639
Molar Refractivity:	116.6±0.5 cm³
#H bond acceptors:	6
#H bond donors:	1
#Freely Rotating Bonds:	4
#Rule of 5 Violations:	0

ACD/LogP:	3.97
ACD/LogD (pH 5.5):	4.31
ACD/BCF (pH 5.5):	1108.61
ACD/KOC (pH 5.5):	5260.68
ACD/LogD (pH 7.4):	4.31
ACD/BCF (pH 7.4):	1108.70
ACD/KOC (pH 7.4):	5261.10
Polar Surface Area:	59 Å²
Polarizability:	46.2±0.5 10^-24cm³
Surface Tension:	46.8±7.0 dyne/cm
Molar Volume:	324.0±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.43E-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):  0.8651
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.256E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -14.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.985
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1728
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3553  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0204  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4244
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0666
 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):  1.91E-007 Pa (1.43E-009 mm Hg)
  Log Koa (Koawin est  ): 17.985
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.7 
       Octanol/air (Koa) model:  2.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0726 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.235E+005
      Log Koc:  5.092 

 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 = 2.181 (BCF = 151.7)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.999E+012  hours   (3.75E+011 days)
    Half-Life from Model Lake : 9.817E+013  hours   (4.091E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       2.34e-007       2.21         1000       
   Water     4.37            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.926           3.89e+004    0          
     Persistence Time: 7.88e+003 hr

Click to predict properties on the Chemicalize site

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

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