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- Double-bond stereo
- 4 of 4 defined stereocentres
Ethyl (5R)-3-(acetoxymethyl)-4-O-acetyl-2,3-dideoxy-5-[(2E)-4-(phenylsulfanyl)-2-buten-1-yl]-alpha-D-erythro-pentopyranoside
O=C(O[C@@H]1[C@H](O[C@H](OCC)C[C@@H]1COC(=O)C)C/C=C/CSc2ccccc2)C
InChI=1S/C22H30O6S/c1-4-25-21-14-18(15-26-16(2)23)22(27-17(3)24)20(28-21)12-8-9-13-29-19-10-6-5-7-11-19/h5-11,18,20-22H,4,12-15H2,1-3H3/b9-8+/t18-,20-,21+,22+/m1/s1
YWJAPXRPFWRQQK-FFJBZRJHSA-N
CSID:9917691, http://www.chemspider.com/Chemical-Structure.9917691.html (accessed 23:26, Jul 5, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.43 (Adapted Stein & Brown method) Melting Pt (deg C): 128.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-008 (Modified Grain method) Subcooled liquid VP: 1.92E-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): 0.3538 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79613 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.781E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -10.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.256 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3281 Biowin2 (Non-Linear Model) : 0.5270 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5505 (weeks-months) Biowin4 (Primary Survey Model) : 3.6814 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4674 Biowin6 (MITI Non-Linear Model): 0.0551 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1623 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): 2.56E-005 Pa (1.92E-007 mm Hg) Log Koa (Koawin est ): 15.256 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: 443 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.809 Mackay model : 0.904 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.8569 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 129.4569 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.053 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.991 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): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 823.9 Log Koc: 2.916 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.868E-002 L/mol-sec Kb Half-Life at pH 8: 116.807 days Kb Half-Life at pH 7: 3.198 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.723 (BCF = 529.1) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 3.82E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.151E+009 hours (1.313E+008 days) Half-Life from Model Lake : 3.437E+010 hours (1.432E+009 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 1.54e-005 1.06 1000 Water 10.1 900 1000 Soil 83.1 1.8e+003 1000 Sediment 6.78 8.1e+003 0 Persistence Time: 1.97e+003 hr
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