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- 1 of 1 defined stereocentres
(2R)-2-(Methoxycarbonyl)thiomorpholin-4-ium
O=C(OC)[C@@H]1SCC[NH2+]C1
InChI=1S/C6H11NO2S/c1-9-6(8)5-4-7-2-3-10-5/h5,7H,2-4H2,1H3/p+1/t5-/m1/s1
JDDPMBAIPZTAGP-RXMQYKEDSA-O
CSID:5472547, http://www.chemspider.com/Chemical-Structure.5472547.html (accessed 00:38, Jul 7, 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) = -2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.13 (Adapted Stein & Brown method) Melting Pt (deg C): 164.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.58E-007 (Modified Grain method) Subcooled liquid VP: 9.76E-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): 1e+006 log Kow used: -2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.642E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.09 (KowWin est) Log Kaw used: -15.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8445 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9809 (weeks ) Biowin4 (Primary Survey Model) : 3.8426 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6360 Biowin6 (MITI Non-Linear Model): 0.7582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1701 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0013 Pa (9.76E-006 mm Hg) Log Koa (Koawin est ): 13.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00231 Octanol/air (Koa) model: 2.58 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0769 Mackay model : 0.156 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.0163 E-12 cm3/molecule-sec Half-Life = 0.281 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.376 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.116 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.76 Log Koc: 1.641 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.09 (estimated) Volatilization from Water: Henry LC: 1.89E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.946E+013 hours (1.644E+012 days) Half-Life from Model Lake : 4.304E+014 hours (1.793E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.92e-010 6.75 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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