Try beta.chemspider
- 5 of 5 defined stereocentres
(6R,6aS,8R,10S,10aR)-2-Hydroxy-6,6a,8,10-tetramethyl-2,6,6a,7,8,9,10,10a-octahydro-1H-isochromeno[4,3-c]pyridin-1-one
C[C@@H]1C[C@@H]([C@H]2C3=C(C=CN(C3=O)O)O[C@@H]([C@]2(C1)C)C)C
InChI=1S/C16H23NO3/c1-9-7-10(2)14-13-12(5-6-17(19)15(13)18)20-11(3)16(14,4)8-9/h5-6,9-11,14,19H,7-8H2,1-4H3/t9-,10+,11-,14+,16-/m1/s1
YXWXVUSGNDTEJY-LRXDAGSUSA-N
CSID:9360093, http://www.chemspider.com/Chemical-Structure.9360093.html (accessed 16:29, Apr 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.71 (Adapted Stein & Brown method) Melting Pt (deg C): 172.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.64E-010 (Modified Grain method) Subcooled liquid VP: 3.23E-008 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): 90.39 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 865.27 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.892E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -9.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.123 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0842 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3654 (weeks-months) Biowin4 (Primary Survey Model) : 3.2844 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0593 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3030 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): 4.31E-006 Pa (3.23E-008 mm Hg) Log Koa (Koawin est ): 12.123 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.697 Octanol/air (Koa) model: 0.326 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 0.963 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 112.8361 E-12 cm3/molecule-sec Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.138 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 26.324999 E-17 cm3/molecule-sec Half-Life = 0.044 Days (at 7E11 mol/cm3) Half-Life = 1.045 Hrs Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2461 Log Koc: 3.391 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 = 1.341 (BCF = 21.93) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 8.24E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.183E+008 hours (4.931E+006 days) Half-Life from Model Lake : 1.291E+009 hours (5.379E+007 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.00209 0.716 1000 Water 15.2 900 1000 Soil 84.7 1.8e+003 1000 Sediment 0.165 8.1e+003 0 Persistence Time: 1.63e+003 hr
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