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- 5 of 9 defined stereocentres
(1R,5bR,11aS,13S,13aS)-1-Methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate
CC(=O)O[C@H]3CC1[C@@]5(C)CCCC(C)(C)C5CC[C@@]1(C)C2C\C=C4/C([C@]23C)[C@H](OC)OC4=O
InChI=1S/C28H42O5/c1-16(29)32-21-15-20-26(4)13-8-12-25(2,3)18(26)11-14-27(20,5)19-10-9-17-22(28(19,21)6)24(31-7)33-23(17)30/h9,18-22,24H,8,10-15H2,1-7H3/t18?,19?,20?,21-,22?,24+,26-,27-,28+/m0/s1
UZTVCYOWDJHTOU-KVNQIIKNSA-N
Date of deprecation: 10:10, Aug 26, 2015 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 5.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 509.85 (Adapted Stein & Brown method) Melting Pt (deg C): 217.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.38E-010 (Modified Grain method) Subcooled liquid VP: 1.54E-008 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): 0.01609 log Kow used: 5.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44843 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.176E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.75 (KowWin est) Log Kaw used: -6.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2055 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6089 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0204 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5289 Biowin6 (MITI Non-Linear Model): 0.0359 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6483 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): 2.05E-006 Pa (1.54E-008 mm Hg) Log Koa (Koawin est ): 11.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46 Octanol/air (Koa) model: 0.147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.981 Mackay model : 0.992 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.0601 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.733 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): 0.986 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.419E+004 Log Koc: 4.925 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 = 3.729 (BCF = 5356) log Kow used: 5.75 (estimated) Volatilization from Water: Henry LC: 2.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.452E+004 hours (2272 days) Half-Life from Model Lake : 5.949E+005 hours (2.479E+004 days) Removal In Wastewater Treatment: Total removal: 90.73 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.97 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 0.00944 1.79 1000 Water 2.05 4.32e+003 1000 Soil 53.4 8.64e+003 1000 Sediment 44.5 3.89e+004 0 Persistence Time: 8.27e+003 hr
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