Try beta.chemspider
- 10 of 10 defined stereocentres
3,4:5,6-Dianhydro-1,2-dideoxy-2-[(1R,3R,3aR,3bS,6R,6aR,6bR)-3-hydroxy-3a,6-dimethyldecahydrocyclopenta[3,4]cyclobuta[1,2]cyclopenten-1-yl]-6,6-dimethyl-D-ribo-hex-1-enitol
CC5(C)O[C@H]5[C@H]4O[C@H]4C(=C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H]1CC[C@@H](C)[C@H]1[C@H]23
InChI=1S/C20H30O3/c1-9-6-7-12-14(9)15-11(8-13(21)20(12,15)5)10(2)16-17(22-16)18-19(3,4)23-18/h9,11-18,21H,2,6-8H2,1,3-5H3/t9-,11+,12+,13-,14-,15+,16+,17+,18+,20+/m1/s1
MFIWRSIQAIKKEY-VNVZMVOYSA-N
CSID:10470794, http://www.chemspider.com/Chemical-Structure.10470794.html (accessed 10:40, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.07 (Adapted Stein & Brown method) Melting Pt (deg C): 142.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.24E-008 (Modified Grain method) Subcooled liquid VP: 8.09E-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): 47.87 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4172 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.587E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -8.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3079 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2138 (months ) Biowin4 (Primary Survey Model) : 3.1914 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2492 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6844 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): 0.000108 Pa (8.09E-007 mm Hg) Log Koa (Koawin est ): 11.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0278 Octanol/air (Koa) model: 0.0555 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.501 Mackay model : 0.69 Octanol/air (Koa) model: 0.816 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 69.4798 E-12 cm3/molecule-sec Half-Life = 0.154 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.847 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.596 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 199.2 Log Koc: 2.299 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 3.027E+009 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 7.096E+008 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 0.002 seconds [cis-isomer] Ka Half-Life at pH 7: 0.010 seconds [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.834 (BCF = 68.26) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 2.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.952E+006 hours (2.063E+005 days) Half-Life from Model Lake : 5.402E+007 hours (2.251E+006 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 0.0022 3.18 1000 Water 9.79 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.497 1.3e+004 0 Persistence Time: 2.73e+003 hr
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