- 2 of 2 defined stereocentres
(2R)-3-(Methylsulfanyl)-2-{[(2S)-2-methyl-3-sulfanylpropanoyl]oxy}propanoic acid
C[C@H](CS)C(=O)O[C@@H](CSC)C(=O)O
InChI=1S/C8H14O4S2/c1-5(3-13)8(11)12-6(4-14-2)7(9)10/h5-6,13H,3-4H2,1-2H3,(H,9,10)/t5-,6+/m1/s1
LFBBWVTUUAFKIO-RITPCOANSA-N
CSID:116825, http://www.chemspider.com/Chemical-Structure.116825.html (accessed 20:14, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.67 (Adapted Stein & Brown method) Melting Pt (deg C): 111.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-005 (Modified Grain method) Subcooled liquid VP: 0.00012 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): 9837 log Kow used: 0.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13269 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.419E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.98 (KowWin est) Log Kaw used: -9.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.456 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8810 Biowin2 (Non-Linear Model) : 0.9872 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1773 (weeks ) Biowin4 (Primary Survey Model) : 4.1184 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5264 Biowin6 (MITI Non-Linear Model): 0.4812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7558 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): 0.016 Pa (0.00012 mm Hg) Log Koa (Koawin est ): 10.456 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000188 Octanol/air (Koa) model: 0.00701 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00673 Mackay model : 0.0148 Octanol/air (Koa) model: 0.359 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.4728 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.233 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10.76 Log Koc: 1.032 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.285E-002 L/mol-sec Kb Half-Life at pH 8: 244.164 days Kb Half-Life at pH 7: 6.685 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.98 (estimated) Volatilization from Water: Henry LC: 8.18E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.105E+008 hours (4.604E+006 days) Half-Life from Model Lake : 1.205E+009 hours (5.022E+007 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000185 4.47 1000 Water 34.7 360 1000 Soil 65.2 720 1000 Sediment 0.0693 3.24e+003 0 Persistence Time: 608 hr
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