ChemSpider 2D Image | (6E,7R,8R,8aS)-8-(Benzyloxy)-8-methyl-6-{(2R,4E)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-hexen-1-ylidene}octahydro-7-indolizinol | C29H43NO4

(6E,7R,8R,8aS)-8-(Benzyloxy)-8-methyl-6-{(2R,4E)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-hexen-1-ylidene}octahydro-7-indolizinol

  • Molecular FormulaC29H43NO4
  • Average mass469.656 Da
  • Monoisotopic mass469.319214 Da
  • ChemSpider ID9987365

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(6E,7R,8R,8aS)-8-(Benzyloxy)-8-methyl-6-{(2R,4E)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-hexen-1-yliden}octahydro-7-indolizinol [German] [ACD/IUPAC Name]
(6E,7R,8R,8aS)-8-(Benzyloxy)-8-methyl-6-{(2R,4E)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-hexen-1-ylidene}octahydro-7-indolizinol [ACD/IUPAC Name]
(6E,7R,8R,8aS)-8-(Benzyloxy)-8-méthyl-6-{(2R,4E)-2-méthyl-5-[(4R,5R)-2,2,5-triméthyl-1,3-dioxolan-4-yl]-4-hexén-1-ylidène}octahydro-7-indolizinol [French] [ACD/IUPAC Name]
7-Indolizinol, octahydro-8-methyl-6-[(2R,4E)-2-methyl-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]-4-hexen-1-ylidene]-8-(phenylmethoxy)-, (6E,7R,8R,8aS)- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 579.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.2±3.0 kJ/mol
Flash Point: 304.3±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 137.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.72
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 91.89
ACD/KOC (pH 5.5): 241.83
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 3848.43
ACD/KOC (pH 7.4): 10128.13
Polar Surface Area: 51 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 420.5±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-013  (Modified Grain method)
    Subcooled liquid VP: 1.94E-011 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):  0.04769
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6973 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.685E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  -12.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8044
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6382  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6804  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3415
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8991
 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):  2.59E-009 Pa (1.94E-011 mm Hg)
  Log Koa (Koawin est  ): 18.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+003 
       Octanol/air (Koa) model:  1.21E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.3545 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.220 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3110
      Log Koc:  3.493 

 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 = 4.149 (BCF = 1.41e+004)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.283E+011  hours   (5.346E+009 days)
    Half-Life from Model Lake :   1.4E+012  hours   (5.832E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.09  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.31  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       0.000423        0.232        1000       
   Water     1.03            4.32e+003    1000       
   Soil      52.1            8.64e+003    1000       
   Sediment  46.8            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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