Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
2-[(4-Methylphenyl)sulfonyl]ethyl (2E,4S,5R)-4-(allyloxy)-5-hydroxy-2-hexenoate
O=S(=O)(c1ccc(cc1)C)CCOC(=O)/C=C/[C@H](OC\C=C)[C@H](O)C
InChI=1S/C18H24O6S/c1-4-11-23-17(15(3)19)9-10-18(20)24-12-13-25(21,22)16-7-5-14(2)6-8-16/h4-10,15,17,19H,1,11-13H2,2-3H3/b10-9+/t15-,17+/m1/s1
PZUMGRVMJCGSEY-AMMZPXFLSA-N
CSID:9069191, http://www.chemspider.com/Chemical-Structure.9069191.html (accessed 08:17, May 10, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.59 (Adapted Stein & Brown method) Melting Pt (deg C): 190.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method) Subcooled liquid VP: 1.11E-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): 330.3 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5921 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.56E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.024E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -12.837 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6124 Biowin2 (Non-Linear Model) : 0.5304 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6016 (weeks-months) Biowin4 (Primary Survey Model) : 3.5963 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2749 Biowin6 (MITI Non-Linear Model): 0.0613 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5710 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): 1.48E-007 Pa (1.11E-009 mm Hg) Log Koa (Koawin est ): 14.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.3 Octanol/air (Koa) model: 38.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.9754 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 89.6354 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.476 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.432 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.768750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec [Trans-] Half-Life = 15.550 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 11.766 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.43 Log Koc: 1.788 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec Kb Half-Life at pH 8: 2.486 years Kb Half-Life at pH 7: 24.859 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.303 (BCF = 0.4977) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 3.56E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.157E+011 hours (1.315E+010 days) Half-Life from Model Lake : 3.444E+012 hours (1.435E+011 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 4.33e-005 2.48 1000 Water 35.5 900 1000 Soil 64.4 1.8e+003 1000 Sediment 0.0837 8.1e+003 0 Persistence Time: 1.14e+003 hr
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