ChemSpider 2D Image | 3,4-Dihydro-2(1H)-isoquinolinyl[1-(4-fluorobenzyl)-4-piperidinyl]methanone | C22H25FN2O

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

  • Molecular FormulaC22H25FN2O
  • Average mass352.445 Da
  • Monoisotopic mass352.195099 Da
  • ChemSpider ID1125708

More details:






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

3,4-Dihydro-2(1H)-isochinolinyl[1-(4-fluorbenzyl)-4-piperidinyl]methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinoléinyl[1-(4-fluorobenzyl)-4-pipéridinyl]méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinolinyl[1-(4-fluorobenzyl)-4-piperidinyl]methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-2(1H)-isoquinolinyl)[1-[(4-fluorophenyl)methyl]-4-piperidinyl]- [ACD/Index Name]
(3,4-Dihydro-1H-isoquinolin-2-yl)-[1-(4-fluoro-benzyl)-piperidin-4-yl]-methanone
3,4-dihydroisoquinolin-2(1H)-yl[1-(4-fluorobenzyl)piperidin-4-yl]methanone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.5±30.1 °C
Index of Refraction: 1.597
Molar Refractivity: 100.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.69
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 4.17
ACD/KOC (pH 5.5): 22.59
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 204.31
ACD/KOC (pH 7.4): 1108.00
Polar Surface Area: 24 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 294.7±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-009  (Modified Grain method)
    Subcooled liquid VP: 2.23E-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):  2.044
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.951 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.100E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -11.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1707
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6295  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2675
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2672
 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):  2.97E-005 Pa (2.23E-007 mm Hg)
  Log Koa (Koawin est  ): 15.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  676 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.785 
       Mackay model           :  0.89 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.7832 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.912 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.837 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.648E+005
      Log Koc:  5.937 

 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 = 2.426 (BCF = 266.5)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.078E+010  hours   (4.49E+008 days)
    Half-Life from Model Lake : 1.176E+011  hours   (4.898E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       1.05e-006       1.82         1000       
   Water     3.99            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.01            3.89e+004    0          
     Persistence Time: 8.16e+003 hr




                    

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