Try beta.chemspider
- 5 of 5 defined stereocentres
(1'R,5'S,9'S,10'S,13'R)-5'-Methyldispiro[1,3-dioxolane-2,15'-[18]oxapentacyclo[11.4.1.0~1,13~.0~2,10~.0~5,9~]octadec[2]ene-6',2''-[1,3]dioxolane]
C[C@]12CC=C3[C@H]([C@@H]1CCC24OCCO4)CC[C@@]56[C@@]3(O5)CCC7(C6)OCCO7
InChI=1S/C22H30O5/c1-18-5-3-17-15(16(18)4-7-22(18)25-12-13-26-22)2-6-19-14-20(23-10-11-24-20)8-9-21(17,19)27-19/h3,15-16H,2,4-14H2,1H3/t15-,16-,18-,19+,21+/m0/s1
ZFJGUFKEIAMGEH-XJEZRWEYSA-N
CSID:149857, http://www.chemspider.com/Chemical-Structure.149857.html (accessed 10:23, Apr 26, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.36 (Adapted Stein & Brown method) Melting Pt (deg C): 175.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-007 (Modified Grain method) Subcooled liquid VP: 6.63E-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): 0.1338 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1888 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.03E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.739E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -9.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.0872 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2677 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4916 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2117 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6357 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): 0.000884 Pa (6.63E-006 mm Hg) Log Koa (Koawin est ): 14.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00339 Octanol/air (Koa) model: 146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.109 Mackay model : 0.214 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.7964 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.918 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 17.73 Log Koc: 1.249 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.390E+015 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 5.603E+014 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.000 seconds [cis-isomer] Ka Half-Life at pH 7: 0.000 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.373 (BCF = 2358) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 8.03E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.411E+008 hours (5.879E+006 days) Half-Life from Model Lake : 1.539E+009 hours (6.413E+007 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 1.23e-005 1.23 1000 Water 2.37 4.32e+003 1000 Soil 76.1 8.64e+003 1000 Sediment 21.5 3.89e+004 0 Persistence Time: 1.03e+004 hr
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