ChemSpider 2D Image | Tortuosamine | C20H26N2O2

Tortuosamine

  • Molecular FormulaC20H26N2O2
  • Average mass326.433 Da
  • Monoisotopic mass326.199432 Da
  • ChemSpider ID391853

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-Tortuosamine
2-[(6S)-6-(3,4-Dimethoxyphenyl)-5,6,7,8-tetrahydro-6-chinolinyl]-N-methylethanamin [German] [ACD/IUPAC Name]
2-[(6S)-6-(3,4-Diméthoxyphényl)-5,6,7,8-tétrahydro-6-quinoléinyl]-N-méthyléthanamine [French] [ACD/IUPAC Name]
2-[(6S)-6-(3,4-Dimethoxyphenyl)-5,6,7,8-tetrahydro-6-quinolinyl]-N-methylethanamine [ACD/IUPAC Name]
6-Quinolineethanamine, 6-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-N-methyl-, (6S)- [ACD/Index Name]
Tortuosamine [Wiki]
2-[(6S)-6-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydroquinolin-6-yl]-N-methylethanamine

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

8075592 [DBID]
C12260 [DBID]
  • Miscellaneous

    • Chemical Class:

      5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (<stereo>S</stereo> configuration). It is found in the herb kann a (<ital>Sceletium tortuosum</ital>). ChEBI CHEBI:31030
      5,6,7,8-Tetrahydroquinoline in whith the hydrogens at position 6 are substituted by a 3-azabutyl group and a 3,4-dimethoxyphenyl group. (S configuration). It is found in the herb kanna (Sceletium tort uosum). ChEBI CHEBI:31030

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

Density: 1.1±0.1 g/cm3
Boiling Point: 446.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 223.5±28.7 °C
Index of Refraction: 1.549
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): -0.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.26
Polar Surface Area: 43 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 303.0±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.33E-008  (Modified Grain method)
    Subcooled liquid VP: 2.25E-006 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):  685.2
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  78.985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-013  atm-m3/mole
   Group Method:   2.28E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.968E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7806
   Biowin2 (Non-Linear Model)     :   0.8548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8100  (months      )
   Biowin4 (Primary Survey Model) :   3.2650  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2566
   Biowin6 (MITI Non-Linear Model):   0.0487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5533
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 14.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  78.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8326 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.091E+005
      Log Koc:  5.320 

 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 = 2.371 (BCF = 234.7)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.28E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.64E+008  hours   (1.933E+007 days)
    Half-Life from Model Lake : 5.061E+009  hours   (2.109E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       1.56e-005       2.07         1000       
   Water     8.5             1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

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