- 5 of 6 defined stereocentres
3-Hydroxybeyer-15-en-2-one
C[C@]1(C(C(=O)C[C@@]2([C@@H]1CC[C@@]34[C@H]2CC[C@@](C3)(C=C4)C)C)O)C
InChI=1S/C20H30O2/c1-17(2)14-6-8-20-10-9-18(3,12-20)7-5-15(20)19(14,4)11-13(21)16(17)22/h9-10,14-16,22H,5-8,11-12H2,1-4H3/t14-,15+,16?,18-,19-,20+/m1/s1
ACIODEMNMSESPB-WNDZFCSYSA-N
CSID:21375340, http://www.chemspider.com/Chemical-Structure.21375340.html (accessed 20:19, Mar 28, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 385.94 (Adapted Stein & Brown method) Melting Pt (deg C): 151.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-008 (Modified Grain method) Subcooled liquid VP: 4.77E-007 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): 2.672 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.619E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -2.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.757 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0334 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8198 (months ) Biowin4 (Primary Survey Model) : 2.9048 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5314 Biowin6 (MITI Non-Linear Model): 0.1670 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8270 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): 6.36E-005 Pa (4.77E-007 mm Hg) Log Koa (Koawin est ): 7.757 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0472 Octanol/air (Koa) model: 1.4E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.63 Mackay model : 0.791 Octanol/air (Koa) model: 0.00112 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.1112 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.643 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1751 Log Koc: 3.243 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 = 3.049 (BCF = 1119) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 3.17E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 33.9 hours (1.412 days) Half-Life from Model Lake : 515.6 hours (21.48 days) Removal In Wastewater Treatment: Total removal: 73.34 percent Total biodegradation: 0.64 percent Total sludge adsorption: 72.31 percent Total to Air: 0.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0748 3.22 1000 Water 8.44 1.44e+003 1000 Soil 72.1 2.88e+003 1000 Sediment 19.4 1.3e+004 0 Persistence Time: 2.08e+003 hr
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