Try beta.chemspider
- 3 of 3 defined stereocentres
(2S,3S,4R)-4-Cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CCO[C@@H]1[C@H]([C@@H](C=C(O1)C(=O)O)C2CCCCC2)CCCO
InChI=1S/C17H28O5/c1-2-21-17-13(9-6-10-18)14(11-15(22-17)16(19)20)12-7-4-3-5-8-12/h11-14,17-18H,2-10H2,1H3,(H,19,20)/t13-,14-,17-/m0/s1
KKCVKQQVFTZUSK-ZQIUZPCESA-N
CSID:17324512, http://www.chemspider.com/Chemical-Structure.17324512.html (accessed 01:53, May 1, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.82 (Adapted Stein & Brown method) Melting Pt (deg C): 176.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-010 (Modified Grain method) Subcooled liquid VP: 8.7E-009 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): 36.83 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 443.22 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.80E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.601E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -9.941 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.871 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1355 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0160 (weeks ) Biowin4 (Primary Survey Model) : 3.8925 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4806 Biowin6 (MITI Non-Linear Model): 0.1055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1497 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): 1.16E-006 Pa (8.7E-009 mm Hg) Log Koa (Koawin est ): 13.871 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59 Octanol/air (Koa) model: 18.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.1738 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.621 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 2.8E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.696E+008 hours (1.54E+007 days) Half-Life from Model Lake : 4.032E+009 hours (1.68E+008 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 0.00575 1.94 1000 Water 16 360 1000 Soil 82.3 720 1000 Sediment 1.75 3.24e+003 0 Persistence Time: 779 hr
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