Try beta.chemspider
- 8 of 8 defined stereocentres
2-Methoxy-3,5-dimethyl-6-[(1R,2S,4S,5R,7R,8R,9S,10R)-1,4,7,9,10-pentamethyl-3,6-dioxatetracyclo[6.2.0.0~2,4~.0~5,7~]dec-9-yl]-4H-pyran-4-one
CC=1C(=O)C(\C)=C(\OC)OC=1[C@@]5(C)[C@H](C)[C@]3(C)[C@H]5[C@@]4(C)O[C@H]4[C@@]2(C)O[C@H]23
InChI=1S/C21H28O5/c1-9-12(22)10(2)14(23-8)24-13(9)18(4)11(3)19(5)15(18)20(6)17(26-20)21(7)16(19)25-21/h11,15-17H,1-8H3/t11-,15-,16-,17+,18+,19+,20+,21-/m0/s1
NTKGUTHHGBIWPA-LNTVHQBASA-N
CSID:9408769, http://www.chemspider.com/Chemical-Structure.9408769.html (accessed 01:45, Jun 30, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.43 (Adapted Stein & Brown method) Melting Pt (deg C): 170.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-007 (Modified Grain method) Subcooled liquid VP: 1.13E-005 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): 12.36 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65.637 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.351E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -8.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.5424 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4970 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6527 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0869 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4005 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): 0.00151 Pa (1.13E-005 mm Hg) Log Koa (Koawin est ): 11.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00199 Octanol/air (Koa) model: 0.044 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0671 Mackay model : 0.137 Octanol/air (Koa) model: 0.779 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.7218 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.300 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.787500 E-17 cm3/molecule-sec Half-Life = 0.147 Days (at 7E11 mol/cm3) Half-Life = 3.532 Hrs Fraction sorbed to airborne particulates (phi): 0.102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.614E-002 L/mol-sec Ka Half-Life at pH 7: 8.401 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.677 (BCF = 47.57) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 1.68E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.616E+006 hours (2.757E+005 days) Half-Life from Model Lake : 7.218E+007 hours (3.007E+006 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 0.000364 1.5 1000 Water 6.37 4.32e+003 1000 Soil 93.4 8.64e+003 1000 Sediment 0.226 3.89e+004 0 Persistence Time: 6.64e+003 hr
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