- Double-bond stereo
- 2 of 3 defined stereocentres
(2R,3S)-5-Methoxy-2-[(2Z)-2-octen-1-yl]tetrahydro-3-furanyl 4-methylbenzenesulfonate
O=S(=O)(O[C@@H]1[C@H](OC(OC)C1)C\C=C/CCCCC)c2ccc(cc2)C
InChI=1S/C20H30O5S/c1-4-5-6-7-8-9-10-18-19(15-20(23-3)24-18)25-26(21,22)17-13-11-16(2)12-14-17/h8-9,11-14,18-20H,4-7,10,15H2,1-3H3/b9-8-/t18-,19+,20?/m1/s1
ZVVGZTXERAEYQJ-UKLSDUKTSA-N
CSID:9903394, http://www.chemspider.com/Chemical-Structure.9903394.html (accessed 03:30, Apr 20, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.94 (Adapted Stein & Brown method) Melting Pt (deg C): 188.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-009 (Modified Grain method) Subcooled liquid VP: 1.48E-007 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): 0.3114 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29822 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.07E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.590E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: -7.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.483 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0338 Biowin2 (Non-Linear Model) : 0.0010 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5600 (weeks-months) Biowin4 (Primary Survey Model) : 3.4769 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0312 Biowin6 (MITI Non-Linear Model): 0.0029 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9275 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): 1.97E-005 Pa (1.48E-007 mm Hg) Log Koa (Koawin est ): 12.483 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.152 Octanol/air (Koa) model: 0.746 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.846 Mackay model : 0.924 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.1607 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 91.7607 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.525 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.399 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): 0.885 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6589 Log Koc: 3.819 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 = 2.997 (BCF = 993.8) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 5.07E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.259E+006 hours (9.411E+004 days) Half-Life from Model Lake : 2.464E+007 hours (1.027E+006 days) Removal In Wastewater Treatment: Total removal: 70.37 percent Total biodegradation: 0.63 percent Total sludge adsorption: 69.74 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 0.0169 1.25 1000 Water 10.6 900 1000 Soil 73.7 1.8e+003 1000 Sediment 15.7 8.1e+003 0 Persistence Time: 1.71e+003 hr
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