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- 1 of 1 defined stereocentres
O-[(3S)-8-Amino-8-oxo-3-sulfanyloctyl] ethanethioate
CC(=S)OCC[C@H](CCCCC(=O)N)S
InChI=1S/C10H19NO2S2/c1-8(14)13-7-6-9(15)4-2-3-5-10(11)12/h9,15H,2-7H2,1H3,(H2,11,12)/t9-/m0/s1
ARZXIUWCNWKTNV-VIFPVBQESA-N
CSID:170158, http://www.chemspider.com/Chemical-Structure.170158.html (accessed 23:08, Apr 25, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.79 (Adapted Stein & Brown method) Melting Pt (deg C): 154.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-007 (Modified Grain method) Subcooled liquid VP: 7.11E-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): 769.9 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.16E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.441E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -9.054 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8390 Biowin2 (Non-Linear Model) : 0.8965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5938 (weeks-months) Biowin4 (Primary Survey Model) : 3.6934 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3431 Biowin6 (MITI Non-Linear Model): 0.2156 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1787 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): 0.000948 Pa (7.11E-006 mm Hg) Log Koa (Koawin est ): 10.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00316 Octanol/air (Koa) model: 0.0156 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.202 Octanol/air (Koa) model: 0.556 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.0660 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.665 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.152 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.15 Log Koc: 1.180 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 = 0.644 (BCF = 4.408) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 2.16E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.281E+007 hours (1.784E+006 days) Half-Life from Model Lake : 4.67E+008 hours (1.946E+007 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.000259 3.33 1000 Water 27.9 900 1000 Soil 72 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.3e+003 hr
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