ChemSpider 2D Image | (3S,5S,8aR)-3-Butyl-5-(4-penten-1-yl)octahydroindolizine | C17H31N

(3S,5S,8aR)-3-Butyl-5-(4-penten-1-yl)octahydroindolizine

  • Molecular FormulaC17H31N
  • Average mass249.435 Da
  • Monoisotopic mass249.245651 Da
  • ChemSpider ID169570

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,5S,8aR)-3-Butyl-5-(4-penten-1-yl)octahydroindolizin [German] [ACD/IUPAC Name]
(3S,5S,8aR)-3-Butyl-5-(4-penten-1-yl)octahydroindolizine [ACD/IUPAC Name]
(3S,5S,8aR)-3-Butyl-5-(4-pentén-1-yl)octahydroindolizine [French] [ACD/IUPAC Name]
Indolizine, 3-butyloctahydro-5-(4-penten-1-yl)-, (3S,5S,8aR)- [ACD/Index Name]
(3s,5s,8ar)-3-butyl-5-(pent-4-en-1-yl)octahydroindolizine
128855-21-0 [RN]
3-BPI
3-Butyl-5-(4-penten-1-yl)indolizidine

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

Density: 0.9±0.1 g/cm3
Boiling Point: 323.1±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 135.6±16.2 °C
Index of Refraction: 1.496
Molar Refractivity: 80.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 8.74
ACD/KOC (pH 5.5): 21.66
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 15.05
ACD/KOC (pH 7.4): 37.29
Polar Surface Area: 3 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 33.6±5.0 dyne/cm
Molar Volume: 274.8±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  84.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00026  (Modified Grain method)
    Subcooled liquid VP: 0.000964 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):  0.9489
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.96361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.993E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -1.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5320
   Biowin2 (Non-Linear Model)     :   0.2865
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6915  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4689  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3367
   Biowin6 (MITI Non-Linear Model):   0.1152
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1824
 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):  0.129 Pa (0.000964 mm Hg)
  Log Koa (Koawin est  ): 8.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-005 
       Octanol/air (Koa) model:  4.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000842 
       Mackay model           :  0.00186 
       Octanol/air (Koa) model:  0.00367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.6992 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.181 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.201E+004
      Log Koc:  4.964 

 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 = 4.176 (BCF = 1.499e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.000279 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.926  hours
    Half-Life from Model Lake :      186.2  hours   (7.757 days)

 Removal In Wastewater Treatment:
    Total removal:              93.17  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.27  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0446          2.14         1000       
   Water     2.89            900          1000       
   Soil      34.5            1.8e+003     1000       
   Sediment  62.5            8.1e+003     0          
     Persistence Time: 2.51e+003 hr

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