- 6 of 6 defined stereocentres
(1S,5S,7S,8R,9S,14S)-12-Hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.0~1,9~.0~5,9~]hexadeca-3,11-diene-10,13-dione
C[C@H]1CC[C@@H]2[C@H](C[C@@H]3[C@]24[C@@]1(CC(=C3)C)C(=O)C(=C(C4=O)C)O)C
InChI=1S/C20H26O3/c1-10-7-14-8-11(2)15-6-5-12(3)19(9-10)18(23)16(21)13(4)17(22)20(14,15)19/h7,11-12,14-15,21H,5-6,8-9H2,1-4H3/t11-,12-,14+,15+,19+,20-/m0/s1
CGNQDBPLJCEZON-AXZVWZIHSA-N
CSID:8909384, http://www.chemspider.com/Chemical-Structure.8909384.html (accessed 12:53, Mar 28, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.10 (Adapted Stein & Brown method) Melting Pt (deg C): 186.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-010 (Modified Grain method) Subcooled liquid VP: 8.53E-009 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): 0.4965 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.002172 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 : 3.35E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.442E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -5.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4024 Biowin2 (Non-Linear Model) : 0.0091 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1951 (months ) Biowin4 (Primary Survey Model) : 3.1722 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4451 Biowin6 (MITI Non-Linear Model): 0.0726 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1975 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): 1.14E-006 Pa (8.53E-009 mm Hg) Log Koa (Koawin est ): 10.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64 Octanol/air (Koa) model: 0.0201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.616 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.5860 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 44.137501 E-17 cm3/molecule-sec Half-Life = 0.026 Days (at 7E11 mol/cm3) Half-Life = 37.389 Min Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 218.9 Log Koc: 2.340 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 = 3.185 (BCF = 1530) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 3.35E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.099E+004 hours (1291 days) Half-Life from Model Lake : 3.382E+005 hours (1.409E+004 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 0.00861 0.414 1000 Water 8.56 1.44e+003 1000 Soil 62.3 2.88e+003 1000 Sediment 29.1 1.3e+004 0 Persistence Time: 2.26e+003 hr
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