- Double-bond stereo
- 7 of 7 defined stereocentres
(3S,3aR,4aR,5R,6R,7aR,9aS)-5-Hydroxy-3,5,8-trimethyl-2-oxo-2,3,3a,4,4a,5,6,7,7a,9a-decahydroazuleno[6,5-b]furan-6-yl (2E)-2-methyl-2-butenoate
C/C=C(\C)/C(=O)O[C@@H]1C[C@@H]2[C@H]([C@@]1(C)O)C[C@@H]3[C@@H](C(=O)O[C@@H]3C=C2C)C
InChI=1S/C20H28O5/c1-6-10(2)18(21)25-17-9-13-11(3)7-16-14(12(4)19(22)24-16)8-15(13)20(17,5)23/h6-7,12-17,23H,8-9H2,1-5H3/b10-6+/t12-,13-,14+,15+,16+,17+,20+/m0/s1
LGIHDROQWYPYRA-GOCRWDINSA-N
CSID:4944888, http://www.chemspider.com/Chemical-Structure.4944888.html (accessed 00:25, 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) = 2.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.32 (Adapted Stein & Brown method) Melting Pt (deg C): 173.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-010 (Modified Grain method) Subcooled liquid VP: 4.21E-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): 143.1 log Kow used: 2.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.727 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.27E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.973E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.52 (KowWin est) Log Kaw used: -8.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7461 Biowin2 (Non-Linear Model) : 0.9890 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4975 (weeks-months) Biowin4 (Primary Survey Model) : 3.6495 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5592 Biowin6 (MITI Non-Linear Model): 0.0838 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2973 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): 5.61E-007 Pa (4.21E-009 mm Hg) Log Koa (Koawin est ): 11.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.34 Octanol/air (Koa) model: 0.0378 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.751 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 144.3934 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.889 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 486.6 Log Koc: 2.687 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 = 1.244 (BCF = 17.53) log Kow used: 2.52 (estimated) Volatilization from Water: Henry LC: 5.27E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.074E+007 hours (8.641E+005 days) Half-Life from Model Lake : 2.262E+008 hours (9.426E+006 days) Removal In Wastewater Treatment: Total removal: 3.15 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.05 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 0.0171 0.418 1000 Water 21.6 900 1000 Soil 78.2 1.8e+003 1000 Sediment 0.183 8.1e+003 0 Persistence Time: 1.03e+003 hr
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