Try beta.chemspider
- 4 of 4 defined stereocentres
(3a'R,4R,8'R,8a'R)-8'-(Methoxymethoxy)-2,2,2',2'-tetramethyltetrahydro-4'H-spiro[1,3-dioxolane-4,6'-[1,3]dioxolo[4,5-c]oxepin]-4'-one
O=C2O[C@]1(OC(OC1)(C)C)C[C@@H](OCOC)[C@H]3OC(O[C@@H]23)(C)C
InChI=1S/C15H24O8/c1-13(2)19-7-15(23-13)6-9(18-8-17-5)10-11(12(16)22-15)21-14(3,4)20-10/h9-11H,6-8H2,1-5H3/t9-,10-,11-,15+/m1/s1
QSHFWLBFUXPYKA-CZFOOCMKSA-N
CSID:8791920, http://www.chemspider.com/Chemical-Structure.8791920.html (accessed 15:34, Jul 7, 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.15 (Adapted Stein & Brown method) Melting Pt (deg C): 157.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-007 (Modified Grain method) Subcooled liquid VP: 4.45E-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): 92.76 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16289 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.287E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -12.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.773 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.8724 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9165 (months ) Biowin4 (Primary Survey Model) : 3.0784 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4071 Biowin6 (MITI Non-Linear Model): 0.0305 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0318 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): 0.000593 Pa (4.45E-006 mm Hg) Log Koa (Koawin est ): 14.773 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00506 Octanol/air (Koa) model: 146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.154 Mackay model : 0.288 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.1850 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.326 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.221 (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 = 1.041 (BCF = 10.99) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 7.51E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.421E+011 hours (5.922E+009 days) Half-Life from Model Lake : 1.55E+012 hours (6.46E+010 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 5.84e-008 4.65 1000 Water 18.1 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.15e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight