ChemSpider 2D Image | 1-(5-Methyl-1H-indol-3-yl)octahydro-2H-quinolizine | C18H24N2

1-(5-Methyl-1H-indol-3-yl)octahydro-2H-quinolizine

  • Molecular FormulaC18H24N2
  • Average mass268.397 Da
  • Monoisotopic mass268.193939 Da
  • ChemSpider ID315925

More details:






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

1-(5-Methyl-1H-indol-3-yl)octahydro-2H-chinolizin [German] [ACD/IUPAC Name]
1-(5-Methyl-1H-indol-3-yl)octahydro-2H-quinolizine [ACD/IUPAC Name]
1-(5-Méthyl-1H-indol-3-yl)octahydro-2H-quinolizine [French] [ACD/IUPAC Name]
2H-Quinolizine, octahydro-1-(5-methyl-1H-indol-3-yl)- [ACD/Index Name]
1-(5-Methyl-1H-indol-3-yl)octahydro-1H-quinolizine
118687-90-4 [RN]
2H-Quinolizine,octahydro-1-(5-methyl-1H-indol-3-yl)-
Octahydro-1-(5-methyl-1H-indol-3-yl)-2H-quinolizine

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

NSC610532 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 444.6±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.7±24.6 °C
Index of Refraction: 1.629
Molar Refractivity: 84.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.28
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 1.98
ACD/KOC (pH 7.4): 9.36
Polar Surface Area: 19 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 237.1±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-007  (Modified Grain method)
    Subcooled liquid VP: 5.59E-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):  23.57
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.076E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -7.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5238
   Biowin2 (Non-Linear Model)     :   0.1334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2015  (months      )
   Biowin4 (Primary Survey Model) :   3.0354  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0439
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8743
 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):  0.000745 Pa (5.59E-006 mm Hg)
  Log Koa (Koawin est  ): 12.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00403 
       Octanol/air (Koa) model:  0.392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.127 
       Mackay model           :  0.244 
       Octanol/air (Koa) model:  0.969 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 264.8000 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.083 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.991E+005
      Log Koc:  5.476 

 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 = 2.822 (BCF = 663.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  5.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.686E+006  hours   (7.024E+004 days)
    Half-Life from Model Lake : 1.839E+007  hours   (7.663E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.00261         0.969        1000       
   Water     7.94            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  9.22            1.3e+004     0          
     Persistence Time: 2.92e+003 hr




                    

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