Try beta.chemspider
- 5 of 5 defined stereocentres
(1S,5R,6S,7S,8S)-3-Allyl-6-(1,3-benzodioxol-5-yl)-1-methoxy-7-methyl-4-oxobicyclo[3.2.1]oct-2-en-8-yl acetate
C[C@H]1[C@@H]([C@@H]2[C@@H]([C@]1(C=C(C2=O)CC=C)OC)OC(=O)C)C3=CC4=C(C=C3)OCO4
InChI=1S/C22H24O6/c1-5-6-15-10-22(25-4)12(2)18(19(20(15)24)21(22)28-13(3)23)14-7-8-16-17(9-14)27-11-26-16/h5,7-10,12,18-19,21H,1,6,11H2,2-4H3/t12-,18+,19-,21-,22+/m0/s1
LCYNORHWGQHDLP-IIVBGBTBSA-N
CSID:8628011, http://www.chemspider.com/Chemical-Structure.8628011.html (accessed 02:31, Apr 25, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.03 (Adapted Stein & Brown method) Melting Pt (deg C): 195.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-009 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 9.117 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.651 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.092E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -9.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.130 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4805 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2292 (months ) Biowin4 (Primary Survey Model) : 3.3172 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2654 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1795 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): 3.11E-005 Pa (2.33E-007 mm Hg) Log Koa (Koawin est ): 12.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0966 Octanol/air (Koa) model: 0.331 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.777 Mackay model : 0.885 Octanol/air (Koa) model: 0.964 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 420.0850 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.332 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.977499 E-17 cm3/molecule-sec Half-Life = 0.096 Days (at 7E11 mol/cm3) Half-Life = 2.296 Hrs Fraction sorbed to airborne particulates (phi): 0.831 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.65 Log Koc: 1.195 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.664 (BCF = 46.17) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 2.13E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.389E+007 hours (2.246E+006 days) Half-Life from Model Lake : 5.879E+008 hours (2.45E+007 days) Removal In Wastewater Treatment: Total removal: 6.33 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 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 0.00061 0.483 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.314 1.3e+004 0 Persistence Time: 2.63e+003 hr
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