Try beta.chemspider
- 3 of 3 defined stereocentres
Allyl (2R,3R,4S)-4-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate
CCO[C@H]1[C@@H]([C@H](C=C(O1)C(=O)OCC=C)C2CC2)CCCO
InChI=1S/C17H26O5/c1-3-10-21-16(19)15-11-14(12-7-8-12)13(6-5-9-18)17(22-15)20-4-2/h3,11-14,17-18H,1,4-10H2,2H3/t13-,14-,17-/m1/s1
BYXDTWKFUCGVQN-CKEIUWERSA-N
CSID:17324629, http://www.chemspider.com/Chemical-Structure.17324629.html (accessed 17:24, Apr 30, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.10 (Adapted Stein & Brown method) Melting Pt (deg C): 141.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-008 (Modified Grain method) Subcooled liquid VP: 2.41E-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): 102.4 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 232.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.03E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.421E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -7.687 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2380 Biowin2 (Non-Linear Model) : 0.0448 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7961 (weeks ) Biowin4 (Primary Survey Model) : 3.7388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6580 Biowin6 (MITI Non-Linear Model): 0.2763 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3003 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.21E-005 Pa (2.41E-007 mm Hg) Log Koa (Koawin est ): 10.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0934 Octanol/air (Koa) model: 0.0109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.771 Mackay model : 0.882 Octanol/air (Koa) model: 0.466 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 95.9016 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.338 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.887500 E-17 cm3/molecule-sec Half-Life = 0.166 Days (at 7E11 mol/cm3) Half-Life = 3.993 Hrs Fraction sorbed to airborne particulates (phi): 0.827 (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 : 5.607E-003 L/mol-sec Kb Half-Life at pH 8: 3.917 years Kb Half-Life at pH 7: 39.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.579 (BCF = 37.96) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 5.03E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.051E+006 hours (8.545E+004 days) Half-Life from Model Lake : 2.237E+007 hours (9.321E+005 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.0341 1.6 1000 Water 18.7 360 1000 Soil 80.9 720 1000 Sediment 0.291 3.24e+003 0 Persistence Time: 676 hr
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