- 4 of 5 defined stereocentres
Ethyl 5,6-bis-O-(4-chlorobenzyl)-3-O-propyl-alpha-D-idofuranoside
Clc1ccc(cc1)COCC(OCc2ccc(Cl)cc2)[C@@H]3O[C@H](OCC)[C@@H](O)[C@@H]3OCCC
InChI=1S/C25H32Cl2O6/c1-3-13-31-24-22(28)25(30-4-2)33-23(24)21(32-15-18-7-11-20(27)12-8-18)16-29-14-17-5-9-19(26)10-6-17/h5-12,21-25,28H,3-4,13-16H2,1-2H3/t21?,22-,23-,24-,25-/m0/s1
UOYOWSGCMGEQHC-KXAKBKSTSA-N
CSID:5293026, http://www.chemspider.com/Chemical-Structure.5293026.html (accessed 23:16, Apr 18, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.56 (Adapted Stein & Brown method) Melting Pt (deg C): 235.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-014 (Modified Grain method) Subcooled liquid VP: 5.97E-012 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): 0.04638 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.908 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-018 atm-m3/mole Group Method: 1.81E-021 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.577E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -15.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4331 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7989 (months ) Biowin4 (Primary Survey Model) : 2.8772 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4409 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9633 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): 7.96E-010 Pa (5.97E-012 mm Hg) Log Koa (Koawin est ): 21.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.77E+003 Octanol/air (Koa) model: 4.54E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.4865 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.403 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.78 Log Koc: 1.296 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 = 3.540 (BCF = 3466) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 4.28E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.057E+014 hours (1.274E+013 days) Half-Life from Model Lake : 3.335E+015 hours (1.39E+014 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 3.14e-006 2.81 1000 Water 4.01 1.44e+003 1000 Soil 61 2.88e+003 1000 Sediment 35 1.3e+004 0 Persistence Time: 4.31e+003 hr
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