- 9 of 9 defined stereocentres
(1S,3S,4aR,7S,8S,8aR)-8-{2-[(2R,4R)-4-Hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,4,4a,7,8,8a-octahydro-1-naphthalenyl (2S)-2-methylbutanoate
CC[C@H](C)C(=O)O[C@H]1C[C@H](C[C@H]2[C@@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
InChI=1S/C24H38O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,14-21,23,25H,5,8-13H2,1-4H3/t14-,15-,16-,17-,18+,19+,20-,21-,23+/m0/s1
IFIFFBWHLKGTMO-LDIGTXGYSA-N
CSID:170261, http://www.chemspider.com/Chemical-Structure.170261.html (accessed 10:53, Apr 20, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.70 (Adapted Stein & Brown method) Melting Pt (deg C): 199.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-012 (Modified Grain method) Subcooled liquid VP: 1.17E-010 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): 0.6846 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.080484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.328E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -7.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0611 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7411 (weeks-months) Biowin4 (Primary Survey Model) : 3.8485 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6413 Biowin6 (MITI Non-Linear Model): 0.1110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5949 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): 1.56E-008 Pa (1.17E-010 mm Hg) Log Koa (Koawin est ): 12.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 192 Octanol/air (Koa) model: 1.58 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.6601 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.263 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.375 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6491 Log Koc: 3.812 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 = 3.015 (BCF = 1034) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 2.51E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.703E+006 hours (1.96E+005 days) Half-Life from Model Lake : 5.131E+007 hours (2.138E+006 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0305 0.89 1000 Water 13 900 1000 Soil 67 1.8e+003 1000 Sediment 20 8.1e+003 0 Persistence Time: 1.34e+003 hr
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