ChemSpider 2D Image | (1S,2R,8R,8aR)Octahydro-1,2,8-indolizinetriol 4-oxide | C8H15NO4

(1S,2R,8R,8aR)Octahydro-1,2,8-indolizinetriol 4-oxide

  • Molecular FormulaC8H15NO4
  • Average mass189.209 Da
  • Monoisotopic mass189.100113 Da
  • ChemSpider ID117972

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

(1S,2R,8R,8aR) 4-Oxyde de octahydro-1,2,8-indolizinetriol [French] [ACD/IUPAC Name]
(1S,2R,8R,8aR)Octahydro-1,2,8-indolizinetriol 4-oxide [ACD/IUPAC Name]
(1S,2R,8R,8aR)Octahydro-1,2,8-indolizintriol-4-oxid [German] [ACD/IUPAC Name]
1,2,8-Indolizinetriol, octahydro-, 4-oxide, (1S,2R,8R,8aR)- [ACD/Index Name]
(1s,2r,8r,8ar)octahydroindolizine-1,2,8-triol 4-oxide
1,2,8-Indolizinetriol, octahydro-, 4-oxide, (1α,2α,8β,8aβ)-
81759-44-6 [RN]
Swainsonine N-oxide

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -2.94
ACD/LogD (pH 5.5): -2.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-014  (Modified Grain method)
    Subcooled liquid VP: 2.6E-012 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):  1e+006
       log Kow used: -4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.680E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.37  (KowWin est)
  Log Kaw used:  -20.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1332
   Biowin2 (Non-Linear Model)     :   0.9749
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2587  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9616  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7491
   Biowin6 (MITI Non-Linear Model):   0.6748
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4744
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.47E-010 Pa (2.6E-012 mm Hg)
  Log Koa (Koawin est  ): 15.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.65E+003 
       Octanol/air (Koa) model:  1.72E+003 
   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 =  61.6587 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -4.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.419E+018  hours   (2.258E+017 days)
    Half-Life from Model Lake : 5.912E+019  hours   (2.463E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.66e-009       4.16         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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