- 4 of 4 defined stereocentres
(2S,6R,8aS)-6-Methyl-7-oxo-5-[(1S)-1,3,3-trimethylcyclohexyl]-2,6,7,8a-tetrahydrofuro[4,3,2-ij]isochromen-2-yl acetate
C[C@H]1C(=O)O[C@@H]2O[C@H](c3c2c1c(cc3)[C@@]4(C[C@@](CCC4)(C)C)C)OC(=O)C
InChI=1S/C22H28O5/c1-12-16-15(22(5)10-6-9-21(3,4)11-22)8-7-14-17(16)20(26-18(12)24)27-19(14)25-13(2)23/h7-8,12,19-20H,6,9-11H2,1-5H3/t12-,19-,20-,22+/m1/s1
AQSIHMBSEUHXNO-JTENTZBDSA-N
CSID:10256148, http://www.chemspider.com/Chemical-Structure.10256148.html (accessed 08:55, Dec 9, 2023)
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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.10 (Adapted Stein & Brown method) Melting Pt (deg C): 195.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-009 (Modified Grain method) Subcooled liquid VP: 1.38E-007 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): 0.265 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55576 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.124E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -7.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2580 Biowin2 (Non-Linear Model) : 0.3965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1487 (months ) Biowin4 (Primary Survey Model) : 3.3831 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4964 Biowin6 (MITI Non-Linear Model): 0.3605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8299 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): 1.84E-005 Pa (1.38E-007 mm Hg) Log Koa (Koawin est ): 12.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.163 Octanol/air (Koa) model: 1.66 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.855 Mackay model : 0.929 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.0447 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.728 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2800 Log Koc: 3.447 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 = 3.116 (BCF = 1306) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 3.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.424E+006 hours (1.427E+005 days) Half-Life from Model Lake : 3.735E+007 hours (1.556E+006 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 0.0106 5.46 1000 Water 6.58 1.44e+003 1000 Soil 75 2.88e+003 1000 Sediment 18.4 1.3e+004 0 Persistence Time: 3.27e+003 hr
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