- 8 of 8 defined stereocentres
(1S,5aR,5bS,7aS,11aS,11bR,13aS,13bR)-5b-Formyl-8,8,11a,13a-tetramethyl-1,4,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-1-yl acetate
CC(=O)O[C@H]1[C@H]2C(=CO1)CC[C@@H]3[C@@]2(CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C=O)C
InChI=1S/C27H40O4/c1-17(29)31-23-22-18(15-30-23)7-8-20-26(22,5)13-9-21-25(4)12-6-11-24(2,3)19(25)10-14-27(20,21)16-28/h15-16,19-23H,6-14H2,1-5H3/t19-,20+,21+,22+,23-,25-,26-,27+/m0/s1
ALLBSDUYSQKVMA-JVSCOPQDSA-N
CSID:10166646, http://www.chemspider.com/Chemical-Structure.10166646.html (accessed 09:46, Apr 19, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.80 (Adapted Stein & Brown method) Melting Pt (deg C): 196.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.33E-009 (Modified Grain method) Subcooled liquid VP: 2.1E-007 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): 0.08219 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5943 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.285E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -5.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0808 Biowin2 (Non-Linear Model) : 0.1053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5574 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0314 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7121 Biowin6 (MITI Non-Linear Model): 0.1733 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8179 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): 2.8E-005 Pa (2.1E-007 mm Hg) Log Koa (Koawin est ): 10.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.107 Octanol/air (Koa) model: 0.0074 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 0.372 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.2486 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.664 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 36.968750 E-17 cm3/molecule-sec Half-Life = 0.031 Days (at 7E11 mol/cm3) Half-Life = 44.639 Min Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.019E+004 Log Koc: 4.604 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec Kb Half-Life at pH 8: 7.829 years Kb Half-Life at pH 7: 78.287 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.261 (BCF = 1823) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 1.12E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082E+004 hours (451 days) Half-Life from Model Lake : 1.183E+005 hours (4928 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.00372 0.477 1000 Water 3.95 4.32e+003 1000 Soil 70 8.64e+003 1000 Sediment 26 3.89e+004 0 Persistence Time: 6.02e+003 hr
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