Try beta.chemspider
- 2 of 2 defined stereocentres
(1R,9S)-1-Hydroxy-5,5,9,11,11-pentamethyltricyclo[7.3.1.0~2,7~]tridec-2(7)-en-3-one
C[C@]12CC3=C(C(=O)CC(C3)(C)C)[C@](C1)(CC(C2)(C)C)O
InChI=1S/C18H28O2/c1-15(2)6-12-7-17(5)9-16(3,4)10-18(20,11-17)14(12)13(19)8-15/h20H,6-11H2,1-5H3/t17-,18-/m1/s1
IJDSUFQMYUARCQ-QZTJIDSGSA-N
CSID:720945, http://www.chemspider.com/Chemical-Structure.720945.html (accessed 16:56, Apr 26, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.08 (Adapted Stein & Brown method) Melting Pt (deg C): 138.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-007 (Modified Grain method) Subcooled liquid VP: 2.68E-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): 19.1 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.921 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.11E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.675E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -6.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1129 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7174 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8129 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3984 Biowin6 (MITI Non-Linear Model): 0.1811 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0107 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): 0.000357 Pa (2.68E-006 mm Hg) Log Koa (Koawin est ): 10.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0084 Octanol/air (Koa) model: 0.00927 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.233 Mackay model : 0.402 Octanol/air (Koa) model: 0.426 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.2797 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.133 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.317 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 407.1 Log Koc: 2.610 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 = 2.414 (BCF = 259.7) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 7.11E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.369E+005 hours (5705 days) Half-Life from Model Lake : 1.494E+006 hours (6.224E+004 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.00758 1.41 1000 Water 5.29 4.32e+003 1000 Soil 92.2 8.64e+003 1000 Sediment 2.52 3.89e+004 0 Persistence Time: 5.74e+003 hr
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