ChemSpider 2D Image | (6E,7R,8R,8aS)-8-Methyl-6-[(2R)-2-methylhexylidene]octahydro-7,8-indolizinediol | C16H29NO2

(6E,7R,8R,8aS)-8-Methyl-6-[(2R)-2-methylhexylidene]octahydro-7,8-indolizinediol

  • Molecular FormulaC16H29NO2
  • Average mass267.407 Da
  • Monoisotopic mass267.219818 Da
  • ChemSpider ID4580699
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(6E,7R,8R,8aS)-8-Methyl-6-[(2R)-2-methylhexyliden]octahydro-7,8-indolizindiol [German] [ACD/IUPAC Name]
(6E,7R,8R,8aS)-8-Methyl-6-[(2R)-2-methylhexylidene]octahydro-7,8-indolizinediol [ACD/IUPAC Name]
(6E,7R,8R,8aS)-8-Méthyl-6-[(2R)-2-méthylhexylidène]octahydro-7,8-indolizinediol [French] [ACD/IUPAC Name]
7,8-Indolizinediol, octahydro-8-methyl-6-((2R)-2-methylhexylidene)-, (6E,7R,8R,8aS)-
7,8-Indolizinediol, octahydro-8-methyl-6-[(2R)-2-methylhexylidene]-, (6E,7R,8R,8aS)- [ACD/Index Name]
73376-38-2 [RN]
Allopumiliotoxin 267A

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

NSC699383 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 383.2±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 73.1±6.0 kJ/mol
Flash Point: 169.5±18.2 °C
Index of Refraction: 1.537
Molar Refractivity: 78.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.22
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 49.92
ACD/KOC (pH 7.4): 368.54
Polar Surface Area: 44 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 251.6±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-008  (Modified Grain method)
    Subcooled liquid VP: 7.37E-007 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):  367.1
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11295 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.741E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -7.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4982
   Biowin2 (Non-Linear Model)     :   0.1451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5996  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2693
   Biowin6 (MITI Non-Linear Model):   0.0649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5592
 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):  9.83E-005 Pa (7.37E-007 mm Hg)
  Log Koa (Koawin est  ): 10.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.0232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.524 
       Mackay model           :  0.709 
       Octanol/air (Koa) model:  0.65 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.4973 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.650 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.617 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  95.13
      Log Koc:  1.978 

 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 = 1.752 (BCF = 56.5)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.442E+006  hours   (1.018E+005 days)
    Half-Life from Model Lake : 2.665E+007  hours   (1.11E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.00499         0.429        1000       
   Water     13.9            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.478           8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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