3-(1-Piperidinylsulfonyl)-2-thiophenecarboxylic acid
c1csc(c1S(=O)(=O)N2CCCCC2)C(=O)O
InChI=1S/C10H13NO4S2/c12-10(13)9-8(4-7-16-9)17(14,15)11-5-2-1-3-6-11/h4,7H,1-3,5-6H2,(H,12,13)
DFFWCLBVGZYGBQ-UHFFFAOYSA-N
CSID:10824595, http://www.chemspider.com/Chemical-Structure.10824595.html (accessed 16:33, Sep 27, 2023)
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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.96 (Adapted Stein & Brown method) Melting Pt (deg C): 183.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-008 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 268.9 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 675.71 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.126E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -9.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7933 Biowin2 (Non-Linear Model) : 0.8207 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6786 (weeks-months) Biowin4 (Primary Survey Model) : 3.4582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3850 Biowin6 (MITI Non-Linear Model): 0.1743 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3107 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): 0.000137 Pa (1.03E-006 mm Hg) Log Koa (Koawin est ): 11.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0218 Octanol/air (Koa) model: 0.0337 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.441 Mackay model : 0.636 Octanol/air (Koa) model: 0.729 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.8816 E-12 cm3/molecule-sec Half-Life = 0.398 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.775 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.73 Log Koc: 1.994 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: 2.11 (estimated) Volatilization from Water: Henry LC: 2.3E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.224E+007 hours (1.76E+006 days) Half-Life from Model Lake : 4.608E+008 hours (1.92E+007 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 0.000437 9.55 1000 Water 21.1 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.0935 8.1e+003 0 Persistence Time: 1.48e+003 hr
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