Try beta.chemspider
- 3 of 5 defined stereocentres
Methyl [(3S,4S,6R)-4-ethyl-6-(4-ethyl-2-methylheptyl)-6-methyl-1,2-dioxan-3-yl]acetate
COC(=O)C[C@@H]1OO[C@](C)(CC(C)CC(CC)CCC)C[C@@H]1CC
InChI=1S/C20H38O4/c1-7-10-16(8-2)11-15(4)13-20(5)14-17(9-3)18(23-24-20)12-19(21)22-6/h15-18H,7-14H2,1-6H3/t15?,16?,17-,18-,20+/m0/s1
FNXYSONIEXNFQW-XUTBLCSISA-N
CSID:9863466, http://www.chemspider.com/Chemical-Structure.9863466.html (accessed 02:17, Jul 2, 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) = 7.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.39 (Adapted Stein & Brown method) Melting Pt (deg C): 115.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-006 (Modified Grain method) Subcooled liquid VP: 4.81E-005 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): 0.002203 log Kow used: 7.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0044733 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.246E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.60 (KowWin est) Log Kaw used: -2.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5747 Biowin2 (Non-Linear Model) : 0.6227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3703 (weeks-months) Biowin4 (Primary Survey Model) : 3.4291 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3961 Biowin6 (MITI Non-Linear Model): 0.1657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0054 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): 0.00641 Pa (4.81E-005 mm Hg) Log Koa (Koawin est ): 9.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000468 Octanol/air (Koa) model: 0.00112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0166 Mackay model : 0.0361 Octanol/air (Koa) model: 0.0824 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5990 E-12 cm3/molecule-sec Half-Life = 0.453 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.439 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0263 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.286E+005 Log Koc: 5.359 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.260E-002 L/mol-sec Kb Half-Life at pH 8: 97.114 days Kb Half-Life at pH 7: 2.659 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.982 (BCF = 9596) log Kow used: 7.60 (estimated) Volatilization from Water: Henry LC: 0.000213 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.976 hours Half-Life from Model Lake : 231.3 hours (9.637 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.147 10.9 1000 Water 1.96 900 1000 Soil 28.4 1.8e+003 1000 Sediment 69.5 8.1e+003 0 Persistence Time: 3.07e+003 hr
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