ChemSpider 2D Image | (8aS)-Octahydroindolizine | C8H15N

(8aS)-Octahydroindolizine

  • Molecular FormulaC8H15N
  • Average mass125.211 Da
  • Monoisotopic mass125.120445 Da
  • ChemSpider ID9161422

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(8aS)-Octahydroindolizin [German] [ACD/IUPAC Name]
(8aS)-Octahydroindolizine [ACD/IUPAC Name]
(8aS)-Octahydroindolizine [French] [ACD/IUPAC Name]
(S)-(+)-octahydroindolizine
18881-13-5 [RN]
Indolizine, octahydro-, (8aS)- [ACD/Index Name]
(8aS)-octahydro-Indolizine
(S)-Octahydroindolizine
OCTAHYDROINDOLIZINE, (S)-(+)-

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

734E7Q05NH [DBID]
UNII:734E7Q05NH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 172.5±8.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 50.6±15.3 °C
Index of Refraction: 1.507
Molar Refractivity: 38.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.94
ACD/LogD (pH 5.5): -0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 34.2±5.0 dyne/cm
Molar Volume: 130.5±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.303e+004
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -2.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4827
   Biowin2 (Non-Linear Model)     :   0.2705
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6677  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3791  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4053
   Biowin6 (MITI Non-Linear Model):   0.4007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0394
 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):  227 Pa (1.7 mm Hg)
  Log Koa (Koawin est  ): 5.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-008 
       Octanol/air (Koa) model:  3.25E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-007 
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  2.6E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0389 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  422.4
      Log Koc:  2.626 

 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 = 0.991 (BCF = 9.79)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       23.5  hours
    Half-Life from Model Lake :      350.2  hours   (14.59 days)

 Removal In Wastewater Treatment:
    Total removal:               4.02  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:                1.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.423           5.46         1000       
   Water     26.7            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.134           8.1e+003     0          
     Persistence Time: 751 hr

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