Try beta.chemspider
- 7 of 7 defined stereocentres
(5aS,5bR,7aS,11aS,11bR,13R,13aS)-13-Hydroxy-5b,8,8,11a,13a-pentamethyl-4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a-hexadecahydrochryseno[1,2-c]furan-1(3H)-one
C[C@]1([C@H]2[C@@]([C@@H]3[C@]([C@H]4[C@@](C5=C(COC5=O)CC4)([C@@H](C3)O)C)(CC2)C)(CCC1)C)C
InChI=1S/C25H38O3/c1-22(2)10-6-11-23(3)16(22)9-12-24(4)17-8-7-15-14-28-21(27)20(15)25(17,5)19(26)13-18(23)24/h16-19,26H,6-14H2,1-5H3/t16-,17-,18+,19+,23-,24-,25+/m0/s1
FMYCKOLKWHMLJO-KEQYAELCSA-N
CSID:10256323, http://www.chemspider.com/Chemical-Structure.10256323.html (accessed 10:41, Jul 1, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 482.25 (Adapted Stein & Brown method) Melting Pt (deg C): 204.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.22E-012 (Modified Grain method) Subcooled liquid VP: 6.48E-010 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): 0.4353 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6981 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.605E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -5.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1607 Biowin2 (Non-Linear Model) : 0.0151 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7966 (months ) Biowin4 (Primary Survey Model) : 3.0346 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5668 Biowin6 (MITI Non-Linear Model): 0.1324 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5164 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): 8.64E-008 Pa (6.48E-010 mm Hg) Log Koa (Koawin est ): 11.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 34.7 Octanol/air (Koa) model: 0.0267 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.681 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 72.5758 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.769 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.416E+004 Log Koc: 4.734 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 = 3.303 (BCF = 2011) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 3.56E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.234E+004 hours (1347 days) Half-Life from Model Lake : 3.529E+005 hours (1.471E+004 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 0.0313 1.81 1000 Water 7.31 1.44e+003 1000 Soil 58.4 2.88e+003 1000 Sediment 34.2 1.3e+004 0 Persistence Time: 2.52e+003 hr
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