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- 2 of 5 defined stereocentres
Ethyl 2,5-dideoxy-2-{7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]heptyl}-4-O-(tetrahydro-2H-pyran-2-yl)-L-glycero-pentonate
O=C(OCC)C(C(O)[C@@H](OC1OCCCC1)C)CCCCCCC[C@@H]2OC(OC2)(C)C
InChI=1S/C24H44O7/c1-5-27-23(26)20(22(25)18(2)30-21-15-11-12-16-28-21)14-10-8-6-7-9-13-19-17-29-24(3,4)31-19/h18-22,25H,5-17H2,1-4H3/t18-,19-,20?,21?,22?/m0/s1
CWQNNJWUWPBHCR-XNFZYGIFSA-N
CSID:9012325, http://www.chemspider.com/Chemical-Structure.9012325.html (accessed 06:36, Jun 13, 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) = 5.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.77 (Adapted Stein & Brown method) Melting Pt (deg C): 191.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-011 (Modified Grain method) Subcooled liquid VP: 6.7E-010 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): 0.1877 log Kow used: 5.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6464 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.771E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.20 (KowWin est) Log Kaw used: -13.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7046 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2700 (weeks-months) Biowin4 (Primary Survey Model) : 3.3723 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3363 Biowin6 (MITI Non-Linear Model): 0.0600 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3516 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): 8.93E-008 Pa (6.7E-010 mm Hg) Log Koa (Koawin est ): 18.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.6 Octanol/air (Koa) model: 5.22E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.0822 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.665 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec Kb Half-Life at pH 8: 183.520 days Kb Half-Life at pH 7: 5.024 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.307 (BCF = 202.6) log Kow used: 5.20 (estimated) Volatilization from Water: Henry LC: 1.82E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.783E+011 hours (2.826E+010 days) Half-Life from Model Lake : 7.4E+012 hours (3.083E+011 days) Removal In Wastewater Treatment: Total removal: 83.11 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.40 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 1.74e-005 3.33 1000 Water 7.1 900 1000 Soil 68 1.8e+003 1000 Sediment 24.9 8.1e+003 0 Persistence Time: 2.42e+003 hr
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