ChemSpider 2D Image | 1-[1-(4-Methylphenyl)-2(1H)-isoquinolinyl]-1-(1-piperidinyl)ethanol | C23H28N2O

1-[1-(4-Methylphenyl)-2(1H)-isoquinolinyl]-1-(1-piperidinyl)ethanol

  • Molecular FormulaC23H28N2O
  • Average mass348.481 Da
  • Monoisotopic mass348.220154 Da
  • ChemSpider ID2340039

More details:

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

1-[1-(4-Methylphenyl)-2(1H)-isochinolinyl]-1-(1-piperidinyl)ethanol [German] [ACD/IUPAC Name]
1-[1-(4-Méthylphényl)-2(1H)-isoquinoléinyl]-1-(1-pipéridinyl)éthanol [French] [ACD/IUPAC Name]
1-[1-(4-Methylphenyl)-2(1H)-isoquinolinyl]-1-(1-piperidinyl)ethanol [ACD/IUPAC Name]
2(1H)-Isoquinolinemethanol, α-methyl-1-(4-methylphenyl)-α-1-piperidinyl- [ACD/Index Name]
112890-84-3 [RN]
Compound 70026
Ethanone,1-[3,4-dihydro-1-(4-methylphenyl)-2(1H)-isoquinolinyl]-2-(1-piperidinyl)-
Toquipidine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 511.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 255.9±28.8 °C
Index of Refraction: 1.619
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.61
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 9.07
ACD/KOC (pH 5.5): 22.63
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 56.46
ACD/KOC (pH 7.4): 140.80
Polar Surface Area: 27 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 301.9±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-011  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  12.8
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.666E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -9.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0419
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6325  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5470  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2178
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5767
 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):  3.75E-007 Pa (2.81E-009 mm Hg)
  Log Koa (Koawin est  ): 13.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01 
       Octanol/air (Koa) model:  8.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 220.7566 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.581 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.104E+005
      Log Koc:  5.043 

 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 = 2.638 (BCF = 434.3)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.435E+007  hours   (3.098E+006 days)
    Half-Life from Model Lake : 8.111E+008  hours   (3.38E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       0.00495         1.07         1000       
   Water     4.8             4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  4.81            3.89e+004    0          
     Persistence Time: 6.15e+003 hr

Click to predict properties on the Chemicalize site


Advertisement