Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2,3-Disulfanyl-1-propanol
SC[C@H](S)CO
InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2/t3-/m1/s1
WQABCVAJNWAXTE-GSVOUGTGSA-N
CSID:5342114, http://www.chemspider.com/Chemical-Structure.5342114.html (accessed 10:38, May 13, 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) = 0.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.30 (Adapted Stein & Brown method) Melting Pt (deg C): -6.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0147 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 140 @ 40 mm Hg deg C VP (exp database): 5.00E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.015e+004 log Kow used: 0.16 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 8.7e+004 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36957 mg/L Wat Sol (Exper. database match) = 87000.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiols(mercaptans) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.425E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.16 (KowWin est) Log Kaw used: -6.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8471 Biowin2 (Non-Linear Model) : 0.9139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0846 (weeks ) Biowin4 (Primary Survey Model) : 3.7980 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5519 Biowin6 (MITI Non-Linear Model): 0.6689 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8550 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): 0.667 Pa (0.005 mm Hg) Log Koa (Koawin est ): 6.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5E-006 Octanol/air (Koa) model: 1.45E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000163 Mackay model : 0.00036 Octanol/air (Koa) model: 0.000116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.0149 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.271 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000261 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.957 Log Koc: 0.597 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: 0.16 (estimated) Volatilization from Water: Henry LC: 5.98E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.091E+005 hours (4547 days) Half-Life from Model Lake : 1.191E+006 hours (4.96E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0993 2.54 1000 Water 40.7 360 1000 Soil 59.1 720 1000 Sediment 0.0755 3.24e+003 0 Persistence Time: 490 hr
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