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- Double-bond stereo
- 6 of 6 defined stereocentres
(2E)-1-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-3-[(3aR,5R,5aS,8aS,8bR)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-5-yl]-2-propen-1-one
O=C(\C=C\[C@H]2O[C@@H]3OC(O[C@@H]3[C@H]1OC(O[C@H]12)(C)C)(C)C)[C@@H]4OC(OC4)(C)C
InChI=1S/C19H28O8/c1-17(2)21-9-12(23-17)10(20)7-8-11-13-14(25-18(3,4)24-13)15-16(22-11)27-19(5,6)26-15/h7-8,11-16H,9H2,1-6H3/b8-7+/t11-,12-,13+,14+,15-,16-/m1/s1
MFXYDZUXDWRDBN-BMEKQQCTSA-N
CSID:8675624, http://www.chemspider.com/Chemical-Structure.8675624.html (accessed 09:38, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 430.24 (Adapted Stein & Brown method) Melting Pt (deg C): 180.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.49E-008 (Modified Grain method) Subcooled liquid VP: 3.89E-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): 22.1 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 372.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.172E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -16.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.4120 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6301 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7424 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0086 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8670 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): 0.000519 Pa (3.89E-006 mm Hg) Log Koa (Koawin est ): 18.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00578 Octanol/air (Koa) model: 1.66E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.173 Mackay model : 0.316 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.3438 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 136.1838 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.992 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.942 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.245 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.318 (BCF = 20.78) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 1.51E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.602E+014 hours (3.168E+013 days) Half-Life from Model Lake : 8.293E+015 hours (3.456E+014 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 5.09e-012 1.91 1000 Water 10.5 4.32e+003 1000 Soil 89.4 8.64e+003 1000 Sediment 0.121 3.89e+004 0 Persistence Time: 5.17e+003 hr
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