- 8 of 8 defined stereocentres
(4R,5aS,5bR,7aS,11aS,11bR,13R,13aS)-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-4,13-diol
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3C[C@H](C5=COC=C54)O)C)O)C)(C)C
InChI=1S/C25H38O3/c1-22(2)8-6-9-23(3)18(22)7-10-24(4)19(23)12-21(27)25(5)16-14-28-13-15(16)17(26)11-20(24)25/h13-14,17-21,26-27H,6-12H2,1-5H3/t17-,18+,19-,20+,21-,23+,24-,25-/m1/s1
YOOYCQNQJUSJJV-MMRGFKSUSA-N
CSID:8221279, http://www.chemspider.com/Chemical-Structure.8221279.html (accessed 09:14, 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) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.27 (Adapted Stein & Brown method) Melting Pt (deg C): 194.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-011 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 0.03068 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.20E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.984E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -5.531 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.481 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1452 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8163 (months ) Biowin4 (Primary Survey Model) : 2.9351 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3514 Biowin6 (MITI Non-Linear Model): 0.0358 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4732 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): 1.43E-007 Pa (1.07E-009 mm Hg) Log Koa (Koawin est ): 11.481 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21 Octanol/air (Koa) model: 0.0743 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.856 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.7319 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.824 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 3.336E+004 Log Koc: 4.523 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 = 3.882 (BCF = 7624) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 7.2E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.599E+004 hours (666.3 days) Half-Life from Model Lake : 1.746E+005 hours (7275 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.0192 1.65 1000 Water 3.15 1.44e+003 1000 Soil 38.9 2.88e+003 1000 Sediment 57.9 1.3e+004 0 Persistence Time: 3.76e+003 hr
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