- 4 of 5 defined stereocentres
(1S,2R,8R,8aR)Octahydro-1,2,8-indolizinetriol 4-oxide
C1C[C@H]([C@@H]2[C@@H]([C@@H](C[N+]2(C1)[O-])O)O)O
InChI=1S/C8H15NO4/c10-5-2-1-3-9(13)4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-,9?/m1/s1
WXELLRXNGRTSJY-VARJHODCSA-N
CSID:117972, http://www.chemspider.com/Chemical-Structure.117972.html (accessed 21:15, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
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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