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- Double-bond stereo
[(4E)-4-Ethylidene-2-(hydroxymethyl)-5-oxotetrahydro-2-furanyl]methyl 3-isopropyl-4-methylpentanoate
C/C=C/1\CC(OC1=O)(CO)COC(=O)CC(C(C)C)C(C)C
InChI=1S/C17H28O5/c1-6-13-8-17(9-18,22-16(13)20)10-21-15(19)7-14(11(2)3)12(4)5/h6,11-12,14,18H,7-10H2,1-5H3/b13-6+
HHBHJZWCTGSGPC-AWNIVKPZSA-N
CSID:8742493, http://www.chemspider.com/Chemical-Structure.8742493.html (accessed 10:58, 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) = 2.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.69 (Adapted Stein & Brown method) Melting Pt (deg C): 145.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-009 (Modified Grain method) Subcooled liquid VP: 5.97E-008 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): 172.3 log Kow used: 2.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-010 atm-m3/mole Group Method: 6.74E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.613E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.68 (KowWin est) Log Kaw used: -8.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.019 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9220 Biowin2 (Non-Linear Model) : 0.9978 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7371 (weeks-months) Biowin4 (Primary Survey Model) : 3.8309 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7232 Biowin6 (MITI Non-Linear Model): 0.7602 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0327 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): 7.96E-006 Pa (5.97E-008 mm Hg) Log Koa (Koawin est ): 11.019 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.377 Octanol/air (Koa) model: 0.0256 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.932 Mackay model : 0.968 Octanol/air (Koa) model: 0.672 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.6930 E-12 cm3/molecule-sec Half-Life = 0.229 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.749 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 85.54 Log Koc: 1.932 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 = 1.365 (BCF = 23.16) log Kow used: 2.68 (estimated) Volatilization from Water: Henry LC: 6.74E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.535E+008 hours (6.397E+006 days) Half-Life from Model Lake : 1.675E+009 hours (6.979E+007 days) Removal In Wastewater Treatment: Total removal: 3.73 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.62 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 0.000913 2.22 1000 Water 14.6 900 1000 Soil 85.2 1.8e+003 1000 Sediment 0.169 8.1e+003 0 Persistence Time: 1.7e+003 hr
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