Try beta.chemspider
- Double-bond stereo
- 3 of 4 defined stereocentres
{(3R,4R,6R)-4,6-Diethyl-6-[(1E)-4-ethyl-1-octen-1-yl]-1,2-dioxan-3-yl}acetic acid
O=C(O)C[C@H]1OO[C@](/C=C/CC(CC)CCCC)(CC)C[C@H]1CC
InChI=1S/C20H36O4/c1-5-9-11-16(6-2)12-10-13-20(8-4)15-17(7-3)18(23-24-20)14-19(21)22/h10,13,16-18H,5-9,11-12,14-15H2,1-4H3,(H,21,22)/b13-10+/t16?,17-,18-,20+/m1/s1
GINQGMVTUCFNJP-MUGWROLBSA-N
CSID:8241404, http://www.chemspider.com/Chemical-Structure.8241404.html (accessed 06:33, Jul 3, 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) = 7.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.62 (Adapted Stein & Brown method) Melting Pt (deg C): 158.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.41E-008 (Modified Grain method) Subcooled liquid VP: 2.2E-006 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): 0.004967 log Kow used: 7.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014386 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.78E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.488E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.67 (KowWin est) Log Kaw used: -4.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5826 Biowin2 (Non-Linear Model) : 0.2568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8975 (weeks ) Biowin4 (Primary Survey Model) : 3.8577 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3512 Biowin6 (MITI Non-Linear Model): 0.0893 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0935 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): 0.000293 Pa (2.2E-006 mm Hg) Log Koa (Koawin est ): 12.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0102 Octanol/air (Koa) model: 0.361 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.27 Mackay model : 0.45 Octanol/air (Koa) model: 0.966 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.5892 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 86.1892 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.633 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.489 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.36 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.664E+004 Log Koc: 4.985 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 = 1.000 (BCF = 10) log Kow used: 7.67 (estimated) Volatilization from Water: Henry LC: 7.78E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1391 hours (57.94 days) Half-Life from Model Lake : 1.532E+004 hours (638.5 days) Removal In Wastewater Treatment: Total removal: 93.99 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 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 0.107 3.06 1000 Water 3.81 360 1000 Soil 28.9 720 1000 Sediment 67.2 3.24e+003 0 Persistence Time: 1.25e+003 hr
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