ChemSpider 2D Image | 4FG58K748F | C8H15N

4FG58K748F

  • Molecular FormulaC8H15N
  • Average mass125.211 Da
  • Monoisotopic mass125.120445 Da
  • ChemSpider ID24347

More details:






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

13618-93-4 [RN]
237-103-7 [EINECS]
4FG58K748F
Indolizidine
Indolizine, octahydro- [ACD/Index Name]
Octahydroindolizin [German] [ACD/IUPAC Name]
Octahydroindolizine [ACD/IUPAC Name]
Octahydroindolizine [French] [ACD/IUPAC Name]
OCTAHYDROINDOLIZINE, (S)-(+)-
UNII:4FG58K748F
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      1033 (estimated with error: 83) NIST Spectra mainlib_2426
    • Retention Index (Linear):

      1305 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.325 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 20 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 13618934; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Hill, V.M.; Isaacs, N.S.; Ledward, D.A.; Ames, J.M., Effect of high hydrostatic pressure on the volatile components of a glucose-lysine model system, J. Agric. Food Chem., 47, 1999, 3675-3681.) NIST Spectra nist ri

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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