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- Double-bond stereo
Methyl (2E,4E)-11-[3-(hydroxymethyl)-4-oxo-2-oxetanyl]-3,5,7-trimethyl-2,4-undecadienoate
O=C(OC)\C=C(\C=C(/C)CC(CCCCC1OC(=O)C1CO)C)C
InChI=1S/C19H30O5/c1-13(9-14(2)10-15(3)11-18(21)23-4)7-5-6-8-17-16(12-20)19(22)24-17/h10-11,13,16-17,20H,5-9,12H2,1-4H3/b14-10+,15-11+
MMICHQCZQPCQGB-WFYKWJGLSA-N
CSID:8557954, http://www.chemspider.com/Chemical-Structure.8557954.html (accessed 17:13, Apr 24, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.84 (Adapted Stein & Brown method) Melting Pt (deg C): 146.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-010 (Modified Grain method) Subcooled liquid VP: 4.35E-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): 19.21 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.556 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-010 atm-m3/mole Group Method: 7.39E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.958E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -8.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.788 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0935 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8916 (weeks ) Biowin4 (Primary Survey Model) : 3.9468 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8386 Biowin6 (MITI Non-Linear Model): 0.7320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9162 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): 5.8E-007 Pa (4.35E-009 mm Hg) Log Koa (Koawin est ): 11.788 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.17 Octanol/air (Koa) model: 0.151 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.923 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.1234 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.198 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.419 Min Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 338.9 Log Koc: 2.530 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 = 2.084 (BCF = 121.4) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 7.39E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.458E+009 hours (6.073E+007 days) Half-Life from Model Lake : 1.59E+010 hours (6.625E+008 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.00231 0.118 1000 Water 17.6 360 1000 Soil 81.3 720 1000 Sediment 1 3.24e+003 0 Persistence Time: 696 hr
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