ChemSpider 2D Image | [1-(4-Chlorobenzoyl)-3-piperidinyl](3,4-dihydro-2(1H)-isoquinolinyl)methanone | C22H23ClN2O2

[1-(4-Chlorobenzoyl)-3-piperidinyl](3,4-dihydro-2(1H)-isoquinolinyl)methanone

  • Molecular FormulaC22H23ClN2O2
  • Average mass382.883 Da
  • Monoisotopic mass382.144806 Da
  • ChemSpider ID3045200

More details:

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

[1-(4-Chlorbenzoyl)-3-piperidinyl](3,4-dihydro-2(1H)-isochinolinyl)methanon [German] [ACD/IUPAC Name]
[1-(4-Chlorobenzoyl)-3-pipéridinyl](3,4-dihydro-2(1H)-isoquinoléinyl)méthanone [French] [ACD/IUPAC Name]
[1-(4-Chlorobenzoyl)-3-piperidinyl](3,4-dihydro-2(1H)-isoquinolinyl)methanone [ACD/IUPAC Name]
[1-(4-Chlorobenzoyl)piperidin-3-yl](3,4-dihydroisoquinolin-2(1H)-yl)methanone
Methanone, [1-(4-chlorobenzoyl)-3-piperidinyl](3,4-dihydro-2(1H)-isoquinolinyl)- [ACD/Index Name]
(4-chlorophenyl)[3-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)piperidin-1-yl]methanone
[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
[1-(4-chlorobenzoyl)piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
[1-(4-Chloro-benzoyl)-piperidin-3-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)-methanone
1-[(4-chlorophenyl)carbonyl](3-piperidyl) 2-1,2,3,4-tetrahydroisoquinolyl ketone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 604.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.9±3.0 kJ/mol
    Flash Point: 319.3±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 105.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 787.83
    ACD/KOC (pH 5.5): 4119.73
    ACD/LogD (pH 7.4): 4.11
    ACD/BCF (pH 7.4): 787.83
    ACD/KOC (pH 7.4): 4119.73
    Polar Surface Area: 41 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 301.1±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.26E-011  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  4.121
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5058 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.208E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -10.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8578
   Biowin2 (Non-Linear Model)     :   0.8199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9632  (months      )
   Biowin4 (Primary Survey Model) :   3.4723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1021
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1551
 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):  7.88E-007 Pa (5.91E-009 mm Hg)
  Log Koa (Koawin est  ): 14.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81 
       Octanol/air (Koa) model:  49.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.5811 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (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 = 1.984 (BCF = 96.35)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.08E+009  hours   (1.283E+008 days)
    Half-Life from Model Lake :  3.36E+010  hours   (1.4E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.0004          3.44         1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.775           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

    Click to predict properties on the Chemicalize site


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