Try beta.chemspider
6,10b-Dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl acetate
CC(=O)OC1C(C2C(CCCC2(C3(C1(OC(CC3=O)(C)C=C)C)O)C)(C)C)O
InChI=1S/C22H34O6/c1-8-19(5)12-14(24)22(26)20(6)11-9-10-18(3,4)16(20)15(25)17(27-13(2)23)21(22,7)28-19/h8,15-17,25-26H,1,9-12H2,2-7H3
PXYAFNGUEZPJBI-UHFFFAOYSA-N
CSID:3795449, http://www.chemspider.com/Chemical-Structure.3795449.html (accessed 17:13, May 16, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.20 (Adapted Stein & Brown method) Melting Pt (deg C): 197.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.18E-012 (Modified Grain method) Subcooled liquid VP: 6.06E-010 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): 4.417 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.68E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.079E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -8.718 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.088 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3675 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5358 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8378 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6379 Biowin6 (MITI Non-Linear Model): 0.1265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2393 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): 8.08E-008 Pa (6.06E-010 mm Hg) Log Koa (Koawin est ): 12.088 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 37.1 Octanol/air (Koa) model: 0.301 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.96 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.0123 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.070 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.892 (BCF = 78.01) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 4.68E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.485E+007 hours (1.035E+006 days) Half-Life from Model Lake : 2.711E+008 hours (1.129E+007 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.029 4.03 1000 Water 6.95 4.32e+003 1000 Soil 92.5 8.64e+003 1000 Sediment 0.527 3.89e+004 0 Persistence Time: 4.81e+003 hr
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