ChemSpider 2D Image | [4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)phenyl](1-piperidinyl)methanone | C22H26N2O

[4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)phenyl](1-piperidinyl)methanone

  • Molecular FormulaC22H26N2O
  • Average mass334.455 Da
  • Monoisotopic mass334.204498 Da
  • ChemSpider ID657833

More details:

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

[4-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-phenyl]-piperidin-1-yl-methanone
[4-(3,4-Dihydro-2(1H)-isochinolinylmethyl)phenyl](1-piperidinyl)methanon [German] [ACD/IUPAC Name]
[4-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)phényl](1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)phenyl](1-piperidinyl)methanone [ACD/IUPAC Name]
Methanone, [4-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]phenyl]-1-piperidinyl- [ACD/Index Name]
[4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)phenyl](piperidin-1-yl)methanone
2-[4-(1-piperidinylcarbonyl)benzyl]-1,2,3,4-tetrahydroisoquinoline
piperidyl 4-(2-1,2,3,4-tetrahydroisoquinolylmethyl)phenyl ketone

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

BAS 00794499 [DBID]
ChemDiv2_004432 [DBID]
MLS000108069 [DBID]
SMR000104032 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 504.4±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.4±3.0 kJ/mol
Flash Point: 216.2±19.1 °C
Index of Refraction: 1.613
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 5.83
ACD/KOC (pH 5.5): 32.45
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 255.47
ACD/KOC (pH 7.4): 1421.35
Polar Surface Area: 24 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 290.7±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  4.699
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.192E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -11.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6479
   Biowin2 (Non-Linear Model)     :   0.3329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0762  (months      )
   Biowin4 (Primary Survey Model) :   3.2141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2241
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4266
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 14.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  146 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.1843 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.181E+005
      Log Koc:  5.339 

 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 = 2.197 (BCF = 157.5)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.518E+009  hours   (1.882E+008 days)
    Half-Life from Model Lake : 4.929E+010  hours   (2.054E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       9.43e-006       1.91         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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