ChemSpider 2D Image | 1-(3,4-Dihydro-1(2H)-quinolinyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethanone | C19H20F3N3O

1-(3,4-Dihydro-1(2H)-quinolinyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethanone

  • Molecular FormulaC19H20F3N3O
  • Average mass363.377 Da
  • Monoisotopic mass363.155853 Da
  • ChemSpider ID960358

More details:

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

1-(3,4-Dihydro-1(2H)-chinolinyl)-2-[3-(trifluormethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-2-[3-(trifluorométhyl)-4,5,6,7-tétrahydro-1H-indazol-1-yl]éthanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethanone [ACD/IUPAC Name]
Ethanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-[4,5,6,7-tetrahydro-3-(trifluoromethyl)-1H-indazol-1-yl]- [ACD/Index Name]
1-(1,2,3,4-tetrahydroquinolyl)-2-[3-(trifluoromethyl)(1H-4,5,6,7-tetrahydroindazolyl)]ethan-1-one
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(3-trifluoromethyl-4,5,6,7-tetrahydro-indazol-1-yl)-ethanone
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
1-(3,4-Dihydroquinolin-1(2H)-yl)-2-(3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl)ethan-1-one
1-(3,4-dihydroquinolin-1(2H)-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]ethanone
1,2,3,4-Tetrahydro-1-[[4,5,6,7-tetrahydro-3-(trifluoromethyl)-1H-indazol-1-yl]acetyl]-quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40697690 [DBID]
BAS 01939569 [DBID]
TimTec1_006724 [DBID]
ZINC00869772 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 526.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.3±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 91.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.41
    ACD/BCF (pH 5.5): 1335.60
    ACD/KOC (pH 5.5): 6011.09
    ACD/LogD (pH 7.4): 4.41
    ACD/BCF (pH 7.4): 1335.65
    ACD/KOC (pH 7.4): 6011.32
    Polar Surface Area: 38 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 44.8±7.0 dyne/cm
    Molar Volume: 262.0±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) =  5.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-008  (Modified Grain method)
    Subcooled liquid VP: 7.72E-007 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):  0.1962
       log Kow used: 5.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4473 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.948E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.17  (KowWin est)
  Log Kaw used:  -7.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4283
   Biowin2 (Non-Linear Model)     :   0.0323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6044  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0489  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1961
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9329
 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):  0.000103 Pa (7.72E-007 mm Hg)
  Log Koa (Koawin est  ): 12.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.513 
       Mackay model           :  0.7 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2235 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.673E+004
      Log Koc:  4.565 

 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 = 3.284 (BCF = 1921)
       log Kow used: 5.17 (estimated)

 Volatilization from Water:
    Henry LC:  7.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+006  hours   (6.477E+004 days)
    Half-Life from Model Lake : 1.696E+007  hours   (7.066E+005 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       0.00219         4            1000       
   Water     2.69            4.32e+003    1000       
   Soil      78.4            8.64e+003    1000       
   Sediment  18.9            3.89e+004    0          
     Persistence Time: 9.5e+003 hr

    Click to predict properties on the Chemicalize site


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