Try beta.chemspider
2-Aminoethanesulfonic acid
C(CS(=O)(=O)O)N
InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
XOAAWQZATWQOTB-UHFFFAOYSA-N
CSID:1091, http://www.chemspider.com/Chemical-Structure.1091.html (accessed 07:58, Jul 27, 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) = -3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 280.52 (Adapted Stein & Brown method) Melting Pt (deg C): 70.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-007 (Modified Grain method) MP (exp database): 328 deg C Subcooled liquid VP: 0.000467 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): 1e+006 log Kow used: -3.36 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 8.07e+004 mg/L (20 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 80700.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.882E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.36 (KowWin est) Log Kaw used: -10.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.793 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9502 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1397 (weeks ) Biowin4 (Primary Survey Model) : 3.8876 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4720 Biowin6 (MITI Non-Linear Model): 0.3746 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0654 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): 0.0623 Pa (0.000467 mm Hg) Log Koa (Koawin est ): 6.793 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.82E-005 Octanol/air (Koa) model: 1.52E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00174 Mackay model : 0.00384 Octanol/air (Koa) model: 0.000122 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.9728 E-12 cm3/molecule-sec Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.893 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00279 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.339 Log Koc: 0.127 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: -3.36 (estimated) Volatilization from Water: Henry LC: 1.72E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.808E+008 hours (1.587E+007 days) Half-Life from Model Lake : 4.154E+009 hours (1.731E+008 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 0.000114 7.79 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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