ChemSpider 2D Image | (3R,12bS)-3,12b-Dimethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine | C17H22N2

(3R,12bS)-3,12b-Dimethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine

  • Molecular FormulaC17H22N2
  • Average mass254.370 Da
  • Monoisotopic mass254.178299 Da
  • ChemSpider ID809819
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(3R,12bS)-3,12b-Dimethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]chinolizin [German] [ACD/IUPAC Name]
(3R,12bS)-3,12b-Dimethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine [ACD/IUPAC Name]
(3R,12bS)-3,12b-Diméthyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizine [French] [ACD/IUPAC Name]
Indolo[2,3-a]quinolizine, 1,2,3,4,6,7,12,12b-octahydro-3,12b-dimethyl-, (3R,12bS)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 393.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.0±25.1 °C
Index of Refraction: 1.642
Molar Refractivity: 79.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.85
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 5.70
ACD/KOC (pH 7.4): 28.94
Polar Surface Area: 19 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 220.6±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.46E-007  (Modified Grain method)
    Subcooled liquid VP: 1.7E-005 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):  390.1
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.117E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -7.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2919
   Biowin2 (Non-Linear Model)     :   0.0185
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0953  (months      )
   Biowin4 (Primary Survey Model) :   2.9708  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0075
   Biowin6 (MITI Non-Linear Model):   0.0172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6763
 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):  0.00227 Pa (1.7E-005 mm Hg)
  Log Koa (Koawin est  ): 10.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.0243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0456 
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  0.661 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.6126 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.547 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.359E+005
      Log Koc:  5.133 

 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 = 1.794 (BCF = 62.28)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.29E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.177E+006  hours   (9.07E+004 days)
    Half-Life from Model Lake : 2.375E+007  hours   (9.894E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       0.00209         1.09         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.455           1.3e+004     0          
     Persistence Time: 2.64e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement