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- Double-bond stereo
- 4 of 4 defined stereocentres
1,2-O-Isopropylidene-5-O-[(2-methyl-1-phenyl-2-propanyl)sulfonyl]-3-O-[(1Z)-1-propen-1-yl]-alpha-D-xylofuranose
O=S(=O)(OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@H]1O\C=C/C)(C)C)C(C)(C)Cc3ccccc3
InChI=1S/C21H30O7S/c1-6-12-24-17-16(26-19-18(17)27-21(4,5)28-19)14-25-29(22,23)20(2,3)13-15-10-8-7-9-11-15/h6-12,16-19H,13-14H2,1-5H3/b12-6-/t16-,17+,18-,19-/m1/s1
COZXZLOBTXOUEA-UCZSSMTHSA-N
CSID:9548594, http://www.chemspider.com/Chemical-Structure.9548594.html (accessed 18:53, May 21, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.92 (Adapted Stein & Brown method) Melting Pt (deg C): 209.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-010 (Modified Grain method) Subcooled liquid VP: 4.14E-008 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): 8.152 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.494 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.160E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -11.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0301 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7448 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8229 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3166 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6033 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): 5.52E-006 Pa (4.14E-008 mm Hg) Log Koa (Koawin est ): 14.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.543 Octanol/air (Koa) model: 69.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.952 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.3679 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 125.2479 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.113 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.025 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.843750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec [Trans-] Half-Life = 9.672 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 4.836 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.89 Log Koc: 1.869 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 = 1.473 (BCF = 29.69) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 5.68E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.129E+010 hours (8.87E+008 days) Half-Life from Model Lake : 2.322E+011 hours (9.676E+009 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 4e-006 1.81 1000 Water 8.25 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 0.149 3.89e+004 0 Persistence Time: 5.91e+003 hr
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