- 7 of 7 defined stereocentres
(4aR,4bS,6aS,7S,9aS,9bR,11aR)-6a-Methyl-2-oxo-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydroindeno[5,4-f]chromen-7-yl acetate
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3C=CC(=O)O4)C
InChI=1S/C19H26O4/c1-11(20)22-17-7-5-15-13-3-6-16-14(4-8-18(21)23-16)12(13)9-10-19(15,17)2/h4,8,12-17H,3,5-7,9-10H2,1-2H3/t12-,13+,14+,15-,16+,17-,19-/m0/s1
HLTJNNHJVDFQJM-XENJLOSESA-N
CSID:225824, http://www.chemspider.com/Chemical-Structure.225824.html (accessed 08:05, Apr 18, 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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.42 (Adapted Stein & Brown method) Melting Pt (deg C): 149.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-007 (Modified Grain method) Subcooled liquid VP: 3.31E-006 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): 75.56 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.202 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.004E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -4.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7604 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5638 (weeks-months) Biowin4 (Primary Survey Model) : 3.6928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7262 Biowin6 (MITI Non-Linear Model): 0.3459 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0560 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): 0.000441 Pa (3.31E-006 mm Hg) Log Koa (Koawin est ): 7.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0068 Octanol/air (Koa) model: 4.43E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.197 Mackay model : 0.352 Octanol/air (Koa) model: 0.000354 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.1175 E-12 cm3/molecule-sec Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.281 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7040 Log Koc: 3.848 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 = 1.196 (BCF = 15.7) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 3.91E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2674 hours (111.4 days) Half-Life from Model Lake : 2.932E+004 hours (1222 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.226 5.16 1000 Water 23 900 1000 Soil 76.6 1.8e+003 1000 Sediment 0.175 8.1e+003 0 Persistence Time: 973 hr
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