ChemSpider 2D Image | 17-norcorynan, 16-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl)- | C29H37N3O2

17-norcorynan, 16-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl)-

  • Molecular FormulaC29H37N3O2
  • Average mass459.623 Da
  • Monoisotopic mass459.288574 Da
  • ChemSpider ID166456

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(2S,3R,12bS)-2-[(6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isochinolinyl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]chinolizin [German] [ACD/IUPAC Name]
(2S,3R,12bS)-2-[(6,7-Diméthoxy-1,2,3,4-tétrahydro-1-isoquinoléinyl)méthyl]-3-éthyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine [French] [ACD/IUPAC Name]
(2S,3R,12bS)-2-[(6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)methyl]-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine [ACD/IUPAC Name]
17-norcorynan, 16-(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl)-
Indolo[2,3-a]quinolizine, 3-ethyl-1,2,3,4,6,7,12,12b-octahydro-2-[(1,2,3,4-tetrahydro-6,7-dimethoxy-1-isoquinolinyl)methyl]-, (2S,3R,12bS)- [ACD/Index Name]
1-{[(2S,3R,12BS)-3-ETHYL-1H,2H,3H,4H,6H,7H,12H,12BH-INDOLO[2,3-A]QUINOLIZIN-2-YL]METHYL}-6,7-DIMETHOXY-1,2,3,4-TETRAHYDROISOQUINOLINE
64091-47-0 [RN]
INDOLO[2,3-A]QUINOLIZINE,3-ETHYL-1,2,3,4,6,7,12,12B-OCTAHYDRO-2-[(1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-1-ISOQUINOLINYL)METHYL]-,(2S,3R,12BS)-
Pseudotubulosine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 334.0±31.5 °C
Index of Refraction: 1.647
Molar Refractivity: 137.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.04
ACD/LogD (pH 5.5): 0.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.12
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 2.04
ACD/KOC (pH 7.4): 6.56
Polar Surface Area: 50 Å2
Polarizability: 54.4±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 377.4±5.0 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) =  5.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-013  (Modified Grain method)
    Subcooled liquid VP: 6.86E-011 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):  0.5571
       log Kow used: 5.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.008E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.12  (KowWin est)
  Log Kaw used:  -15.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.137
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8505
   Biowin2 (Non-Linear Model)     :   0.7349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6871  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9571  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1941
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0433
 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):  9.15E-009 Pa (6.86E-011 mm Hg)
  Log Koa (Koawin est  ): 20.137
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  328 
       Octanol/air (Koa) model:  3.37E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 416.3758 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.496 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.916E+007
      Log Koc:  7.593 

 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 = 3.244 (BCF = 1754)
       log Kow used: 5.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.341E+013  hours   (2.226E+012 days)
    Half-Life from Model Lake : 5.827E+014  hours   (2.428E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              81.16  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.46  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       7.57e-007       0.617        1000       
   Water     2.69            4.32e+003    1000       
   Soil      80.3            8.64e+003    1000       
   Sediment  17              3.89e+004    0          
     Persistence Time: 9.8e+003 hr

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