- 1 of 2 defined stereocentres
(2R)-2-Methyl-3-(tetrahydro-2H-pyran-2-yloxy)propyl 4-methylbenzenesulfonate
O=S(=O)(OC[C@@H](COC1OCCCC1)C)c2ccc(cc2)C
InChI=1S/C16H24O5S/c1-13-6-8-15(9-7-13)22(17,18)21-12-14(2)11-20-16-5-3-4-10-19-16/h6-9,14,16H,3-5,10-12H2,1-2H3/t14-,16?/m1/s1
FXQWOFLFGZOHTD-IURRXHLWSA-N
CSID:9133641, http://www.chemspider.com/Chemical-Structure.9133641.html (accessed 04:31, Apr 17, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 421.75 (Adapted Stein & Brown method) Melting Pt (deg C): 161.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.65E-008 (Modified Grain method) Subcooled liquid VP: 2.45E-006 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): 17.87 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.353 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.334E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -8.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0489 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3812 (weeks-months) Biowin4 (Primary Survey Model) : 3.2859 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0477 Biowin6 (MITI Non-Linear Model): 0.0083 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0660 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): 0.000327 Pa (2.45E-006 mm Hg) Log Koa (Koawin est ): 11.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00918 Octanol/air (Koa) model: 0.0436 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.249 Mackay model : 0.424 Octanol/air (Koa) model: 0.777 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.1435 E-12 cm3/molecule-sec Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.197 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.336 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 578.8 Log Koc: 2.763 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 = 1.707 (BCF = 50.92) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.86E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.705E+006 hours (2.377E+005 days) Half-Life from Model Lake : 6.223E+007 hours (2.593E+006 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.00198 6.39 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.38 8.1e+003 0 Persistence Time: 1.79e+003 hr
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