Try beta.chemspider
- 6 of 6 defined stereocentres
(3aS,5aR,6R,8aR,8bR)-5a-Methyl-6-[(2R)-6-methyl-5-hepten-2-yl]octahydro-2H-indeno[5,4-b]furan-2,8(1H)-dione
C[C@H](CCC=C(C)C)[C@H]1CC(=O)[C@H]2[C@@]1(CC[C@H]3[C@@H]2CC(=O)O3)C
InChI=1S/C20H30O3/c1-12(2)6-5-7-13(3)15-11-16(21)19-14-10-18(22)23-17(14)8-9-20(15,19)4/h6,13-15,17,19H,5,7-11H2,1-4H3/t13-,14+,15-,17+,19+,20-/m1/s1
QRUFXMACQLIXOI-QVTYOBMESA-N
CSID:10480529, http://www.chemspider.com/Chemical-Structure.10480529.html (accessed 02:06, Jul 2, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.73 (Adapted Stein & Brown method) Melting Pt (deg C): 151.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-007 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 4.005 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.36E-007 atm-m3/mole Group Method: 4.88E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.057E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -4.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.482 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5930 Biowin2 (Non-Linear Model) : 0.5963 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4010 (weeks-months) Biowin4 (Primary Survey Model) : 3.4416 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4785 Biowin6 (MITI Non-Linear Model): 0.1550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5461 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): 0.00026 Pa (1.95E-006 mm Hg) Log Koa (Koawin est ): 8.482 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0115 Octanol/air (Koa) model: 7.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.294 Mackay model : 0.48 Octanol/air (Koa) model: 0.00592 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.6748 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.110 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.387 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6649 Log Koc: 3.823 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 = 2.346 (BCF = 221.7) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 4.88E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.141E+005 hours (8921 days) Half-Life from Model Lake : 2.336E+006 hours (9.733E+004 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.0153 0.497 1000 Water 15.4 900 1000 Soil 81.3 1.8e+003 1000 Sediment 3.3 8.1e+003 0 Persistence Time: 1.24e+003 hr
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