- 9 of 9 defined stereocentres
1-[(2R,4aS,4bS,6aS,6bS,9aR,10aS,10bR,12aS)-2-Hydroxy-4a,6a,8,8-tetramethylhexadecahydro-6bH-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-6b-yl]ethanone
CC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@H](C5)O)C)C)OC(O2)(C)C
InChI=1S/C24H38O4/c1-14(25)24-20(27-21(2,3)28-24)13-19-17-7-6-15-12-16(26)8-10-22(15,4)18(17)9-11-23(19,24)5/h15-20,26H,6-13H2,1-5H3/t15-,16+,17+,18-,19-,20+,22-,23-,24+/m0/s1
AQZWZQUKNKTRBK-AOELYRIKSA-N
CSID:10050816, http://www.chemspider.com/Chemical-Structure.10050816.html (accessed 11:33, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.56 (Adapted Stein & Brown method) Melting Pt (deg C): 187.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.53E-010 (Modified Grain method) Subcooled liquid VP: 7.72E-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): 1.274 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 152.75 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.172E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -8.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7033 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6077 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7582 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3370 Biowin6 (MITI Non-Linear Model): 0.0132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3957 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): 1.03E-006 Pa (7.72E-009 mm Hg) Log Koa (Koawin est ): 13.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91 Octanol/air (Koa) model: 7.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.9896 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.176 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 181.2 Log Koc: 2.258 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 = 2.861 (BCF = 725.5) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 3.2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.616E+007 hours (1.507E+006 days) Half-Life from Model Lake : 3.945E+008 hours (1.644E+007 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.00588 4.35 1000 Water 3.75 4.32e+003 1000 Soil 88.6 8.64e+003 1000 Sediment 7.6 3.89e+004 0 Persistence Time: 7.85e+003 hr
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