- 1 of 2 defined stereocentres
4-{2-[(2R)-6-Hydroxy-2-methyl-2H-chromen-2-yl]ethyl}-3,5,5-trimethyl-2-cyclohexen-1-one
C/C3=C/C(=O)C[C@](C)(C)C3CC[C@]1(C)\C=C/c2cc(O)ccc2O1
InChI=1S/C21H26O3/c1-14-11-17(23)13-20(2,3)18(14)8-10-21(4)9-7-15-12-16(22)5-6-19(15)24-21/h5-7,9,11-12,18,22H,8,10,13H2,1-4H3/t18?,21-/m0/s1
DADPEJANNMTFEG-ZYZRXSCRSA-N
CSID:10475552, http://www.chemspider.com/Chemical-Structure.10475552.html (accessed 16:00, Apr 20, 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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.50 (Adapted Stein & Brown method) Melting Pt (deg C): 183.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.93E-009 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 0.3165 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18625 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.333E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -8.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4788 Biowin2 (Non-Linear Model) : 0.0855 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0293 (months ) Biowin4 (Primary Survey Model) : 3.1645 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4293 Biowin6 (MITI Non-Linear Model): 0.1228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8193 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): 2.36E-005 Pa (1.77E-007 mm Hg) Log Koa (Koawin est ): 14.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.127 Octanol/air (Koa) model: 180 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.821 Mackay model : 0.91 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.0303 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.746 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.493750 E-17 cm3/molecule-sec Half-Life = 0.121 Days (at 7E11 mol/cm3) Half-Life = 2.897 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.779E+004 Log Koc: 4.679 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 = 3.820 (BCF = 6604) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 2.47E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.283E+007 hours (1.784E+006 days) Half-Life from Model Lake : 4.672E+008 hours (1.947E+007 days) Removal In Wastewater Treatment: Total removal: 91.51 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.75 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 0.000468 0.985 1000 Water 2.77 1.44e+003 1000 Soil 52.1 2.88e+003 1000 Sediment 45.1 1.3e+004 0 Persistence Time: 4.93e+003 hr
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