Try beta.chemspider
- 2 of 2 defined stereocentres
(3R,5R)-3,5-Thiomorpholinedicarboxylic acid
C1[C@H](N[C@@H](CS1)C(=O)O)C(=O)O
InChI=1S/C6H9NO4S/c8-5(9)3-1-12-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1
MHRLWUPLSHYLOK-IMJSIDKUSA-N
CSID:7827678, http://www.chemspider.com/Chemical-Structure.7827678.html (accessed 19:12, Apr 26, 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) = -2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.28 (Adapted Stein & Brown method) Melting Pt (deg C): 294.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.48E-009 (Modified Grain method) Subcooled liquid VP: 4.41E-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): 1.38e+005 log Kow used: -2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2957e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.29E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.167E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.96 (KowWin est) Log Kaw used: -13.029 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.069 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9557 Biowin2 (Non-Linear Model) : 0.9364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5303 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3863 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6033 Biowin6 (MITI Non-Linear Model): 0.3110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2258 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): 0.000588 Pa (4.41E-006 mm Hg) Log Koa (Koawin est ): 10.069 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0051 Octanol/air (Koa) model: 0.00288 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.156 Mackay model : 0.29 Octanol/air (Koa) model: 0.187 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.9491 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.098 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 40.4 Log Koc: 1.606 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 = 0.500 (BCF = 3.162) log Kow used: -2.96 (estimated) Volatilization from Water: Henry LC: 2.29E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.535E+011 hours (1.473E+010 days) Half-Life from Model Lake : 3.857E+012 hours (1.607E+011 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 1.16e-007 2.2 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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