Try beta.chemspider
- 5 of 5 defined stereocentres
(1S,2R,5R,6S,9R)-2,6,10,10-Tetramethyl-11-oxatricyclo[7.2.1.0~1,5~]dodecane
C[C@H]1CC[C@@H]2C[C@]3([C@@H]1CC[C@H]3C)OC2(C)C
InChI=1S/C15H26O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13+,15-/m0/s1
GXMJXGUEPXEOGR-BGPZULBFSA-N
CSID:9130387, http://www.chemspider.com/Chemical-Structure.9130387.html (accessed 04:31, Jun 1, 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) = 4.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 262.79 (Adapted Stein & Brown method) Melting Pt (deg C): 56.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0117 (Modified Grain method) Subcooled liquid VP: 0.023 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): 4.169 log Kow used: 4.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.70E-004 atm-m3/mole Group Method: 1.47E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.211E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (KowWin est) Log Kaw used: -1.820 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.390 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0735 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2748 (weeks-months) Biowin4 (Primary Survey Model) : 3.2103 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3373 Biowin6 (MITI Non-Linear Model): 0.0787 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8502 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): 3.07 Pa (0.023 mm Hg) Log Koa (Koawin est ): 6.390 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.78E-007 Octanol/air (Koa) model: 6.03E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.53E-005 Mackay model : 7.83E-005 Octanol/air (Koa) model: 4.82E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.9237 E-12 cm3/molecule-sec Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.289 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.68E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2107 Log Koc: 3.324 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 = 2.820 (BCF = 660.9) log Kow used: 4.57 (estimated) Volatilization from Water: Henry LC: 0.00037 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.881 hours Half-Life from Model Lake : 167.4 hours (6.974 days) Removal In Wastewater Treatment: Total removal: 63.14 percent Total biodegradation: 0.51 percent Total sludge adsorption: 56.99 percent Total to Air: 5.64 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.508 8.58 1000 Water 9.58 900 1000 Soil 81.5 1.8e+003 1000 Sediment 8.43 8.1e+003 0 Persistence Time: 1.05e+003 hr
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