Try beta.chemspider
- 10 of 11 defined stereocentres
(3aR,3a'R,3bS,3b'S,7R,7'R,7aR,7a'R,8aR,8a'R)-2,2,2',2',7,7'-Hexamethyloctahydro-3bH,3b'H-5,5'-spirobi[[1,3]dioxolo[4,5]furo[3,2-d][1,3]dioxine]
O5[C@H]6O[C@H]4[C@H](OC2(O[C@H](C)[C@H]3O[C@@H]1OC(O[C@@H]1[C@H]3O2)(C)C)O[C@@H]4C)[C@H]6OC5(C)C
InChI=1S/C19H28O10/c1-7-9-11(13-15(20-9)28-17(3,4)24-13)26-19(22-7)23-8(2)10-12(27-19)14-16(21-10)29-18(5,6)25-14/h7-16H,1-6H3/t7-,8-,9-,10-,11+,12+,13-,14-,15-,16-,19?/m1/s1
MPTAVOIEKNZKLU-KHXCCBCASA-N
CSID:9059481, http://www.chemspider.com/Chemical-Structure.9059481.html (accessed 09:43, Jul 27, 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) = -1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.43 (Adapted Stein & Brown method) Melting Pt (deg C): 187.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.45E-008 (Modified Grain method) Subcooled liquid VP: 1.71E-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): 7.323e+004 log Kow used: -1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3102e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.581E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.73 (KowWin est) Log Kaw used: -20.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -3.4761 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5559 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6892 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1823 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8220 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): 0.000228 Pa (1.71E-006 mm Hg) Log Koa (Koawin est ): 18.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0132 Octanol/air (Koa) model: 7.03E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.322 Mackay model : 0.513 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.0047 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.296 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.417 (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 = 0.500 (BCF = 3.162) log Kow used: -1.73 (estimated) Volatilization from Water: Henry LC: 1.59E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.514E+018 hours (3.131E+017 days) Half-Life from Model Lake : 8.197E+019 hours (3.416E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 2.37e-015 2.59 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.51e+003 hr
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