Try beta.chemspider
- 5 of 5 defined stereocentres
(8alpha)-Cedran-8-yl acetate
C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)OC(=O)C
InChI=1S/C17H28O2/c1-11-6-7-13-15(3,4)14-10-17(11,13)9-8-16(14,5)19-12(2)18/h11,13-14H,6-10H2,1-5H3/t11-,13+,14-,16-,17+/m1/s1
HQKQRXZEXPXXIG-DTWJZALFSA-N
CSID:19952558, http://www.chemspider.com/Chemical-Structure.19952558.html (accessed 07:28, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.28 (Adapted Stein & Brown method) Melting Pt (deg C): 81.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000898 (Modified Grain method) Subcooled liquid VP: 0.0031 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): 0.1414 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-003 atm-m3/mole Group Method: 5.73E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.218E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -1.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.387 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2436 Biowin2 (Non-Linear Model) : 0.1358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1165 (months ) Biowin4 (Primary Survey Model) : 3.2334 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6034 Biowin6 (MITI Non-Linear Model): 0.4535 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7876 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): 0.413 Pa (0.0031 mm Hg) Log Koa (Koawin est ): 7.387 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E-006 Octanol/air (Koa) model: 5.98E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000262 Mackay model : 0.00058 Octanol/air (Koa) model: 0.000479 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.8238 E-12 cm3/molecule-sec Half-Life = 0.722 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.659 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000421 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8964 Log Koc: 3.953 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 = 3.932 (BCF = 8548) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 5.73E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 18.31 hours Half-Life from Model Lake : 336.3 hours (14.01 days) Removal In Wastewater Treatment: Total removal: 92.25 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.42 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.2 17.3 1000 Water 2.88 1.44e+003 1000 Soil 38.6 2.88e+003 1000 Sediment 58.4 1.3e+004 0 Persistence Time: 3.6e+003 hr
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