Try beta.chemspider
- 2 of 2 defined stereocentres
(6S)-6-[(2S)-2-Hydroxy-6-methyl-5-hepten-2-yl]-3-methyl-2-cyclohexen-1-one
CC1=CC(=O)[C@@H](CC1)[C@](C)(CCC=C(C)C)O
InChI=1S/C15H24O2/c1-11(2)6-5-9-15(4,17)13-8-7-12(3)10-14(13)16/h6,10,13,17H,5,7-9H2,1-4H3/t13-,15+/m1/s1
HYQNKKAJVPMBDR-HIFRSBDPSA-N
CSID:111731, http://www.chemspider.com/Chemical-Structure.111731.html (accessed 07:37, Apr 25, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.69 (Adapted Stein & Brown method) Melting Pt (deg C): 101.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-006 (Modified Grain method) Subcooled liquid VP: 1.17E-005 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): 45.3 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 56.143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-008 atm-m3/mole Group Method: 2.68E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.455E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -6.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.119 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4579 Biowin2 (Non-Linear Model) : 0.0742 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4423 (weeks-months) Biowin4 (Primary Survey Model) : 3.3311 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3591 Biowin6 (MITI Non-Linear Model): 0.1509 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5040 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): 0.00156 Pa (1.17E-005 mm Hg) Log Koa (Koawin est ): 10.119 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00192 Octanol/air (Koa) model: 0.00323 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.065 Mackay model : 0.133 Octanol/air (Koa) model: 0.205 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 184.1190 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.697 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 50.393749 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 32.747 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 104.2 Log Koc: 2.018 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 = 2.278 (BCF = 189.6) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 2.68E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.359E+006 hours (1.399E+005 days) Half-Life from Model Lake : 3.664E+007 hours (1.527E+006 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.23 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 0.00187 0.392 1000 Water 11.8 900 1000 Soil 86.2 1.8e+003 1000 Sediment 2.05 8.1e+003 0 Persistence Time: 1.74e+003 hr
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