ChemSpider 2D Image | 2-Methyl-1-(4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline | C15H22N2

2-Methyl-1-(4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline

  • Molecular FormulaC15H22N2
  • Average mass230.349 Da
  • Monoisotopic mass230.178299 Da
  • ChemSpider ID576722

More details:

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

2-Methyl-1-(4-piperidinyl)-1,2,3,4-tetrahydroisochinolin [German] [ACD/IUPAC Name]
2-Méthyl-1-(4-pipéridinyl)-1,2,3,4-tétrahydroisoquinoléine [French] [ACD/IUPAC Name]
2-Methyl-1-(4-piperidinyl)-1,2,3,4-tetrahydroisoquinoline [ACD/IUPAC Name]
2-methyl-1-(piperidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-1-(4-piperidinyl)- [ACD/Index Name]
2-methyl-1-(4-piperidyl)-1,2,3,4-tetrahydroisoquinoline
2-Methyl-1-(4-pyperidyl)-1,2-3,4-tetrahydroisoquinoline
2-methyl-1-piperidin-4-yl-1,2,3,4-tetrahydroisoquinoline
2-Methyl-1-piperidin-4-yl-1,2,3,4-tetrahydro-isoquinoline
2-methyl-1-piperidin-4-yl-3,4-dihydro-1H-isoquinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/25070004 [DBID]
MLS000037075 [DBID]
SMR000036670 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 342.4±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 135.2±18.9 °C
    Index of Refraction: 1.550
    Molar Refractivity: 71.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): -1.17
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 15 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 223.5±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000194 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):  1656
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8413.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.972E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -7.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6411
   Biowin2 (Non-Linear Model)     :   0.3104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2021  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0542
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1721
 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):  0.0259 Pa (0.000194 mm Hg)
  Log Koa (Koawin est  ): 10.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000116 
       Octanol/air (Koa) model:  0.00618 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00417 
       Mackay model           :  0.00919 
       Octanol/air (Koa) model:  0.331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.9240 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.648 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00668 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.804E+004
      Log Koc:  4.448 

 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 = 1.347 (BCF = 22.24)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.001E+006  hours   (8.339E+004 days)
    Half-Life from Model Lake : 2.183E+007  hours   (9.097E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.00338         1.3          1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.167           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

    Click to predict properties on the Chemicalize site


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