- 2 of 2 defined stereocentres
(4S)-4-Sulfanyl-L-proline
C1[C@@H](CN[C@@H]1C(=O)O)S
InChI=1S/C5H9NO2S/c7-5(8)4-1-3(9)2-6-4/h3-4,6,9H,1-2H2,(H,7,8)/t3-,4-/m0/s1
OYNANFOWNSGDJL-IMJSIDKUSA-N
CSID:18857794, http://www.chemspider.com/Chemical-Structure.18857794.html (accessed 04:54, Jun 6, 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) = -2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 379.13 (Adapted Stein & Brown method) Melting Pt (deg C): 253.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.69E-008 (Modified Grain method) Subcooled liquid VP: 2.66E-005 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): 5.83e+004 log Kow used: -2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60241 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Thiols(mercaptans)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.887E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.28 (KowWin est) Log Kaw used: -8.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9040 Biowin2 (Non-Linear Model) : 0.9353 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2629 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0642 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5530 Biowin6 (MITI Non-Linear Model): 0.3409 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0390 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): 0.00355 Pa (2.66E-005 mm Hg) Log Koa (Koawin est ): 6.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000846 Octanol/air (Koa) model: 4.62E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0296 Mackay model : 0.0634 Octanol/air (Koa) model: 3.7E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 129.0658 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.994 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0465 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.183 Log Koc: 0.856 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: -2.28 (estimated) Volatilization from Water: Henry LC: 6.81E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.043E+007 hours (4.346E+005 days) Half-Life from Model Lake : 1.138E+008 hours (4.741E+006 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 0.00252 1.99 1000 Water 34.5 208 1000 Soil 65.4 416 1000 Sediment 0.0597 1.87e+003 0 Persistence Time: 386 hr
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