- 2 of 4 defined stereocentres
Methyl (2S)-2-{(6R)-6-[2-(1-hydroxy-2,2-dimethyl-6-methylenecyclohexyl)ethyl]-6-methyl-1,2-dioxan-3-yl}propanoate
O=C(OC)[C@H](C1OO[C@](CC1)(CCC2(O)C(=C)\CCCC2(C)C)C)C
InChI=1S/C20H34O5/c1-14-8-7-10-18(3,4)20(14,22)13-12-19(5)11-9-16(24-25-19)15(2)17(21)23-6/h15-16,22H,1,7-13H2,2-6H3/t15-,16?,19+,20?/m0/s1
OHYYIYQJXHASNH-WUPNUQLISA-N
CSID:8265046, http://www.chemspider.com/Chemical-Structure.8265046.html (accessed 12:17, Mar 29, 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): 399.70 (Adapted Stein & Brown method) Melting Pt (deg C): 150.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.9E-009 (Modified Grain method) Subcooled liquid VP: 1.89E-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): 0.1822 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0201 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.534E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -6.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2012 Biowin2 (Non-Linear Model) : 0.0425 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9196 (months ) Biowin4 (Primary Survey Model) : 3.1049 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3778 Biowin6 (MITI Non-Linear Model): 0.1093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2141 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): 2.52E-005 Pa (1.89E-007 mm Hg) Log Koa (Koawin est ): 12.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.119 Octanol/air (Koa) model: 1.47 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.811 Mackay model : 0.905 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.6811 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.869 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): 0.858 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8590 Log Koc: 3.934 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.821 (BCF = 6625) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 3.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.65E+005 hours (1.521E+004 days) Half-Life from Model Lake : 3.982E+006 hours (1.659E+005 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 0.0211 3.24 1000 Water 3.13 1.44e+003 1000 Soil 45.8 2.88e+003 1000 Sediment 51 1.3e+004 0 Persistence Time: 4.14e+003 hr
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