Try beta.chemspider
- 8 of 8 defined stereocentres
(1S,3aS,4R,5aR,6S,8R,8aS,8bS)-1-Methoxy-3a,5,5,8-tetramethyldecahydro-8bH-cyclopenta[de]isochromene-4,6,8b-triol
C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H](OC[C@]3([C@@H](C2(C)C)O)C)OC)O)O
InChI=1S/C16H28O5/c1-8-6-9(17)11-14(2,3)13(18)15(4)7-21-12(20-5)10(8)16(11,15)19/h8-13,17-19H,6-7H2,1-5H3/t8-,9+,10-,11+,12+,13-,15+,16-/m1/s1
YZXINJQTAMWFKM-GUWPTFDSSA-N
CSID:9912840, http://www.chemspider.com/Chemical-Structure.9912840.html (accessed 03:33, Jul 4, 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) = 0.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.05 (Adapted Stein & Brown method) Melting Pt (deg C): 159.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-009 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 2807 log Kow used: 0.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4556e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-012 atm-m3/mole Group Method: 5.60E-020 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.098E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.75 (KowWin est) Log Kaw used: -10.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.113 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3245 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2016 (months ) Biowin4 (Primary Survey Model) : 3.1934 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4627 Biowin6 (MITI Non-Linear Model): 0.0335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8168 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): 4.69E-006 Pa (3.52E-008 mm Hg) Log Koa (Koawin est ): 11.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.639 Octanol/air (Koa) model: 0.0318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.981 Octanol/air (Koa) model: 0.718 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.1462 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.97 (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: 0.75 (estimated) Volatilization from Water: Henry LC: 1.06E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.573E+008 hours (3.989E+007 days) Half-Life from Model Lake : 1.044E+010 hours (4.351E+008 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.000345 4.49 1000 Water 45.7 1.44e+003 1000 Soil 54.2 2.88e+003 1000 Sediment 0.0939 1.3e+004 0 Persistence Time: 1.24e+003 hr
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