Try beta.chemspider
- 5 of 5 defined stereocentres
(1S)-1,5-Anhydro-1-[5-(4-ethoxybenzyl)-2-methoxy-4-methylphenyl]-1-thio-D-glucitol
CCOc1ccc(cc1)Cc2cc(c(cc2C)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](S3)CO)O)O)O
InChI=1S/C23H30O6S/c1-4-29-16-7-5-14(6-8-16)10-15-11-17(18(28-3)9-13(15)2)23-22(27)21(26)20(25)19(12-24)30-23/h5-9,11,19-27H,4,10,12H2,1-3H3/t19-,20-,21+,22-,23+/m1/s1
WHSOLWOTCHFFBK-ZQGJOIPISA-N
CSID:10161420, http://www.chemspider.com/Chemical-Structure.10161420.html (accessed 10:40, Apr 25, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.65 (Adapted Stein & Brown method) Melting Pt (deg C): 263.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-017 (Modified Grain method) Subcooled liquid VP: 4.42E-015 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): 3.618 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 130.77 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.707E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -14.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.718 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5487 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6128 (weeks-months) Biowin4 (Primary Survey Model) : 3.7558 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6291 Biowin6 (MITI Non-Linear Model): 0.1405 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7408 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): 5.89E-013 Pa (4.42E-015 mm Hg) Log Koa (Koawin est ): 17.718 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.09E+006 Octanol/air (Koa) model: 1.28E+005 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 = 195.1797 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.658 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 8888 Log Koc: 3.949 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 = 1.095 (BCF = 12.45) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 7.09E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.721E+013 hours (7.173E+011 days) Half-Life from Model Lake : 1.878E+014 hours (7.825E+012 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 0.0428 1.32 1000 Water 17 900 1000 Soil 82.4 1.8e+003 1000 Sediment 0.583 8.1e+003 0 Persistence Time: 1.18e+003 hr
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