- 9 of 9 defined stereocentres
(1R,4S,5aS,5bR,7aS,11aS,11bR,13R,13aS)-1,4,13-Trihydroxy-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-3(1H)-one
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3C[C@@H](C5=C4[C@@H](OC5=O)O)O)C)O)C)(C)C
InChI=1S/C25H38O5/c1-22(2)8-6-9-23(3)14(22)7-10-24(4)15(23)12-17(27)25(5)16(24)11-13(26)18-19(25)21(29)30-20(18)28/h13-17,21,26-27,29H,6-12H2,1-5H3/t13-,14-,15+,16-,17+,21+,23-,24+,25+/m0/s1
GAQSWPYYPSDAAV-ZIICOCJGSA-N
CSID:9699348, http://www.chemspider.com/Chemical-Structure.9699348.html (accessed 12:28, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.93 (Adapted Stein & Brown method) Melting Pt (deg C): 238.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-015 (Modified Grain method) Subcooled liquid VP: 2.89E-013 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): 1.534 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 484.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.170E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -8.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4629 Biowin2 (Non-Linear Model) : 0.0836 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0458 (months ) Biowin4 (Primary Survey Model) : 3.2474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7793 Biowin6 (MITI Non-Linear Model): 0.1784 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9319 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): 3.85E-011 Pa (2.89E-013 mm Hg) Log Koa (Koawin est ): 12.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.79E+004 Octanol/air (Koa) model: 0.679 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.0552 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.492 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4478 Log Koc: 3.651 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 = 2.171 (BCF = 148.4) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 4.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.522E+007 hours (1.051E+006 days) Half-Life from Model Lake : 2.751E+008 hours (1.146E+007 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.0427 1.66 1000 Water 13.5 1.44e+003 1000 Soil 84.4 2.88e+003 1000 Sediment 2.07 1.3e+004 0 Persistence Time: 1.7e+003 hr
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