- 4 of 6 defined stereocentres
(3beta,5alpha,8xi,14xi)-3,17-Dihydroxy-4,4,8,10,14-pentamethylgona-11,13(17)-diene-15,16-dione
C[C@]12CC[C@@H](C([C@@H]1CCC3([C@@H]2C=CC4=C(C(=O)C(=O)C43C)O)C)(C)C)O
InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21?,22?/m0/s1
KIAKLFLISZCITK-DUYCYYQJSA-N
CSID:166933, http://www.chemspider.com/Chemical-Structure.166933.html (accessed 08:12, Mar 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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.47 (Adapted Stein & Brown method) Melting Pt (deg C): 210.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.77E-013 (Modified Grain method) Subcooled liquid VP: 9E-011 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): 72.56 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.0989 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.351E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -6.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1586 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8784 (months ) Biowin4 (Primary Survey Model) : 2.9757 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3691 Biowin6 (MITI Non-Linear Model): 0.0291 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1419 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): 1.2E-008 Pa (9E-011 mm Hg) Log Koa (Koawin est ): 8.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 250 Octanol/air (Koa) model: 0.000173 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.9494 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.117 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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 : 33.34 Log Koc: 1.523 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 = 1.455 (BCF = 28.51) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 2.19E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.062E+004 hours (2109 days) Half-Life from Model Lake : 5.524E+005 hours (2.302E+004 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 0.046 1.56 1000 Water 17.1 1.44e+003 1000 Soil 82.6 2.88e+003 1000 Sediment 0.271 1.3e+004 0 Persistence Time: 1.51e+003 hr
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