- 4 of 4 defined stereocentres
Aristol-9-en-8-one
C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@H]([C@@]12C)C3(C)C
InChI=1S/C15H22O/c1-9-6-5-7-10-8-11(16)12-13(14(12,2)3)15(9,10)4/h8-9,12-13H,5-7H2,1-4H3/t9-,12-,13+,15+/m1/s1
UGVIZCBJCSXBCJ-JWFUOXDNSA-N
CSID:145077, http://www.chemspider.com/Chemical-Structure.145077.html (accessed 10:04, Apr 18, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 291.52 (Adapted Stein & Brown method) Melting Pt (deg C): 80.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00162 (Modified Grain method) Subcooled liquid VP: 0.00549 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): 3.638 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.89462 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 : 7.04E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.279E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -2.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.211 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2826 Biowin2 (Non-Linear Model) : 0.0181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2699 (weeks-months) Biowin4 (Primary Survey Model) : 3.2036 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4199 Biowin6 (MITI Non-Linear Model): 0.1520 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8578 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): 0.732 Pa (0.00549 mm Hg) Log Koa (Koawin est ): 7.211 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.1E-006 Octanol/air (Koa) model: 3.99E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000148 Mackay model : 0.000328 Octanol/air (Koa) model: 0.000319 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.0620 E-12 cm3/molecule-sec Half-Life = 0.124 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.491 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.000238 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2038 Log Koc: 3.309 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 = 2.893 (BCF = 781.3) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 7.04E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 13.8 hours Half-Life from Model Lake : 274.4 hours (11.43 days) Removal In Wastewater Treatment: Total removal: 65.23 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.50 percent Total to Air: 1.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.13 2.66 1000 Water 11.9 900 1000 Soil 74.8 1.8e+003 1000 Sediment 13.2 8.1e+003 0 Persistence Time: 1.15e+003 hr
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