Try beta.chemspider
- 7 of 7 defined stereocentres
(1S,2S,3R,5R,6R,8R,11S)-3-Hydroxy-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.0~2,6~]dodec-11-yl acetate
C[C@@H]1C[C@H]([C@@H]2[C@@H]1C[C@@H]3C[C@@H]([C@]2(OC3(C)C)C)OC(=O)C)O
InChI=1S/C17H28O4/c1-9-6-13(19)15-12(9)7-11-8-14(20-10(2)18)17(15,5)21-16(11,3)4/h9,11-15,19H,6-8H2,1-5H3/t9-,11-,12-,13-,14+,15+,17-/m1/s1
BCOSRVBLZLQTAI-HVYOLQJHSA-N
CSID:181704, http://www.chemspider.com/Chemical-Structure.181704.html (accessed 09:28, Apr 24, 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) = 2.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.27 (Adapted Stein & Brown method) Melting Pt (deg C): 124.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-007 (Modified Grain method) Subcooled liquid VP: 2.65E-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): 305.3 log Kow used: 2.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 177.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-011 atm-m3/mole Group Method: 1.73E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.449E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (KowWin est) Log Kaw used: -8.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2241 Biowin2 (Non-Linear Model) : 0.0532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4114 (weeks-months) Biowin4 (Primary Survey Model) : 3.4619 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6078 Biowin6 (MITI Non-Linear Model): 0.1347 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3062 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): 0.000353 Pa (2.65E-006 mm Hg) Log Koa (Koawin est ): 11.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00849 Octanol/air (Koa) model: 0.059 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.235 Mackay model : 0.404 Octanol/air (Koa) model: 0.825 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.4810 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.761 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.32 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.84 Log Koc: 1.661 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.381E-002 L/mol-sec Kb Half-Life at pH 8: 237.292 days Kb Half-Life at pH 7: 6.497 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.225 (BCF = 16.8) log Kow used: 2.50 (estimated) Volatilization from Water: Henry LC: 3.22E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.13E+007 hours (1.304E+006 days) Half-Life from Model Lake : 3.415E+008 hours (1.423E+007 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 0.000358 5.52 1000 Water 16 900 1000 Soil 83.8 1.8e+003 1000 Sediment 0.131 8.1e+003 0 Persistence Time: 1.65e+003 hr
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