- Double-bond stereo
- 3 of 4 defined stereocentres
Methyl {(3S,4S,6R)-4,6-diethyl-6-[(5E)-4-ethyl-5-octen-1-yl]-1,2-dioxan-3-yl}acetate
CC/C=C/C(CC)CCC[C@@]1(C[C@@H]([C@@H](OO1)CC(=O)OC)CC)CC
InChI=1S/C21H38O4/c1-6-10-12-17(7-2)13-11-14-21(9-4)16-18(8-3)19(24-25-21)15-20(22)23-5/h10,12,17-19H,6-9,11,13-16H2,1-5H3/b12-10+/t17?,18-,19-,21+/m0/s1
JOIXERUBSWWODE-AKHBHFRBSA-N
CSID:8603670, http://www.chemspider.com/Chemical-Structure.8603670.html (accessed 18:13, Mar 28, 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) = 7.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.56 (Adapted Stein & Brown method) Melting Pt (deg C): 132.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-006 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 0.0009376 log Kow used: 7.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0017748 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 : 2.49E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.771E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.95 (KowWin est) Log Kaw used: -1.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6774 Biowin2 (Non-Linear Model) : 0.8979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6421 (weeks-months) Biowin4 (Primary Survey Model) : 3.6808 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4725 Biowin6 (MITI Non-Linear Model): 0.1984 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1880 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): 0.00188 Pa (1.41E-005 mm Hg) Log Koa (Koawin est ): 9.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0016 Octanol/air (Koa) model: 0.00215 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0545 Mackay model : 0.113 Octanol/air (Koa) model: 0.147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.1556 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 84.7556 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.664 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.17E+005 Log Koc: 5.714 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 = 3.503 (BCF = 3185) log Kow used: 7.95 (estimated) Volatilization from Water: Henry LC: 0.000249 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.349 hours Half-Life from Model Lake : 227.1 hours (9.464 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.0198 1.29 1000 Water 1.93 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.9 8.1e+003 0 Persistence Time: 3.08e+003 hr
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