Try beta.chemspider
1,2-Dithiolane-4-carboxylic acid
C1C(CSS1)C(=O)O
InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)
AYGMEFRECNWRJC-UHFFFAOYSA-N
CSID:15819, http://www.chemspider.com/Chemical-Structure.15819.html (accessed 13:34, May 4, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 276.63 (Adapted Stein & Brown method) Melting Pt (deg C): 82.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00187 (Modified Grain method) Subcooled liquid VP: 0.00669 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): 1.123e+004 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19649 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.28E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.291E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -6.666 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7487 Biowin2 (Non-Linear Model) : 0.8204 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2318 (weeks ) Biowin4 (Primary Survey Model) : 4.0166 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4983 Biowin6 (MITI Non-Linear Model): 0.4176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8223 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): 0.892 Pa (0.00669 mm Hg) Log Koa (Koawin est ): 8.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.36E-006 Octanol/air (Koa) model: 3.06E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000121 Mackay model : 0.000269 Octanol/air (Koa) model: 0.00244 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 238.3986 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.538 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000195 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.857 Log Koc: 0.895 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: 1.43 (estimated) Volatilization from Water: Henry LC: 5.28E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.359E+005 hours (5663 days) Half-Life from Model Lake : 1.483E+006 hours (6.178E+004 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 0.0608 1.08 1000 Water 34 360 1000 Soil 65.8 720 1000 Sediment 0.0781 3.24e+003 0 Persistence Time: 494 hr
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