Try beta.chemspider
- 6 of 6 defined stereocentres
(8beta,9beta)-8,9-Dihydroxyaristol-1(10)-en-2-one
C[C@@H]1CC(=O)C=C2[C@]1([C@H]3[C@H](C3(C)C)[C@@H]([C@@H]2O)O)C
InChI=1S/C15H22O3/c1-7-5-8(16)6-9-11(17)12(18)10-13(14(10,2)3)15(7,9)4/h6-7,10-13,17-18H,5H2,1-4H3/t7-,10-,11-,12+,13+,15+/m1/s1
GQUVWWKDAFPDRH-TZJKVICWSA-N
CSID:4475291, http://www.chemspider.com/Chemical-Structure.4475291.html (accessed 15:37, Jul 7, 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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.41 (Adapted Stein & Brown method) Melting Pt (deg C): 135.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-008 (Modified Grain method) Subcooled liquid VP: 5.73E-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): 465.2 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 657.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.42E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.108E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -8.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5848 Biowin2 (Non-Linear Model) : 0.0989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5192 (weeks-months) Biowin4 (Primary Survey Model) : 3.4164 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6324 Biowin6 (MITI Non-Linear Model): 0.2032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2733 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): 7.64E-005 Pa (5.73E-007 mm Hg) Log Koa (Koawin est ): 10.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0393 Octanol/air (Koa) model: 0.00637 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.586 Mackay model : 0.759 Octanol/air (Koa) model: 0.338 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.6861 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.356 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.673 (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 = 0.837 (BCF = 6.867) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 9.42E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.834E+006 hours (4.097E+005 days) Half-Life from Model Lake : 1.073E+008 hours (4.47E+006 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.00234 2.44 1000 Water 23.2 900 1000 Soil 76.7 1.8e+003 1000 Sediment 0.0894 8.1e+003 0 Persistence Time: 1.4e+003 hr
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