Try beta.chemspider
- 8 of 8 defined stereocentres
Methyl (1S,4aS,7aS)-7-(hydroxymethyl)-1-{[(3aR,4S,5aR,9aR,9bS)-2,2,8,8-tetramethylhexahydro[1,3]dioxolo[4,5]pyrano[3,2-d][1,3]dioxin-4-yl]oxy}-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (non -preferred name)
O=C(OC)\C4=C\O[C@@H](O[C@@H]2O[C@@H]1COC(O[C@H]1[C@@H]3OC(O[C@@H]23)(C)C)(C)C)[C@@H]5C(=C/C[C@H]45)\CO
InChI=1S/C23H32O10/c1-22(2)28-10-14-16(31-22)17-18(33-23(3,4)32-17)21(29-14)30-20-15-11(8-24)6-7-12(15)13(9-27-20)19(25)26-5/h6,9,12,14-18,20-21,24H,7-8,10H2,1-5H3/t12-,14-,15-,16-,17+,18-,20+,21+/m1/s1
ORVLOIBZIHZJSE-CBGDMSQVSA-N
CSID:8775740, http://www.chemspider.com/Chemical-Structure.8775740.html (accessed 13:17, May 14, 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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.64 (Adapted Stein & Brown method) Melting Pt (deg C): 225.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-013 (Modified Grain method) Subcooled liquid VP: 2.47E-011 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): 1042 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2766.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.12E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.023E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -19.894 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.9420 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9791 (months ) Biowin4 (Primary Survey Model) : 3.1551 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1716 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7719 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): 3.29E-009 Pa (2.47E-011 mm Hg) Log Koa (Koawin est ): 20.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 911 Octanol/air (Koa) model: 8.39E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 219.6610 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.584 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.687500 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.894 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (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 Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.64 (estimated) Volatilization from Water: Henry LC: 3.12E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.062E+018 hours (1.692E+017 days) Half-Life from Model Lake : 4.431E+019 hours (1.846E+018 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.86e-010 0.381 1000 Water 46.5 1.44e+003 1000 Soil 53.4 2.88e+003 1000 Sediment 0.0943 1.3e+004 0 Persistence Time: 1.22e+003 hr
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