ChemSpider 2D Image | 3,4-Dihydro-2(1H)-isoquinolinyl[1-(4-fluorobenzoyl)-3-piperidinyl]methanone | C22H23FN2O2

3,4-Dihydro-2(1H)-isoquinolinyl[1-(4-fluorobenzoyl)-3-piperidinyl]methanone

  • Molecular FormulaC22H23FN2O2
  • Average mass366.429 Da
  • Monoisotopic mass366.174347 Da
  • ChemSpider ID3072274

More details:

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

3,4-Dihydro-2(1H)-isochinolinyl[1-(4-fluorbenzoyl)-3-piperidinyl]methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinoléinyl[1-(4-fluorobenzoyl)-3-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinolinyl[1-(4-fluorobenzoyl)-3-piperidinyl]methanone [ACD/IUPAC Name]
3,4-Dihydroisoquinolin-2(1H)-yl[1-(4-fluorobenzoyl)piperidin-3-yl]methanone
Methanone, (3,4-dihydro-2(1H)-isoquinolinyl)[1-(4-fluorobenzoyl)-3-piperidinyl]- [ACD/Index Name]
(3,4-Dihydro-1H-isoquinolin-2-yl)-[1-(4-fluoro-benzoyl)-piperidin-3-yl]-methanone
1-[(4-fluorophenyl)carbonyl](3-piperidyl) 2-1,2,3,4-tetrahydroisoquinolyl ketone
2-{[1-(4-fluorobenzoyl)piperidin-3-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorobenzoyl)piperidin-3-yl]methanone
3,4-dihydro-2(1H)-isoquinolinyl[1-(4-fluorobenzoyl)-3-piperidyl]methanone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 582.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.9±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 100.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 3.47
    ACD/BCF (pH 5.5): 255.88
    ACD/KOC (pH 5.5): 1841.96
    ACD/LogD (pH 7.4): 3.47
    ACD/BCF (pH 7.4): 255.88
    ACD/KOC (pH 7.4): 1841.96
    Polar Surface Area: 41 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 293.4±3.0 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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.96E-010  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  12.44
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.597E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -10.621  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.661
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2381
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7992  (months      )
   Biowin4 (Primary Survey Model) :   3.6748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0419
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7528
 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):  2.75E-006 Pa (2.06E-008 mm Hg)
  Log Koa (Koawin est  ): 13.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5572 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+005
      Log Koc:  5.088 

 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 = 1.642 (BCF = 43.84)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.913E+009  hours   (7.969E+007 days)
    Half-Life from Model Lake : 2.086E+010  hours   (8.694E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.000183        3.4          1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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