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2-Amino-3-ethyl-1,3-thiazol-3-ium
CC[n+]1ccsc1N
InChI=1S/C5H8N2S/c1-2-7-3-4-8-5(7)6/h3-4,6H,2H2,1H3/p+1
WGSPVEOWMQSMMN-UHFFFAOYSA-O
CSID:589129, http://www.chemspider.com/Chemical-Structure.589129.html (accessed 01:44, Jul 8, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.45 (Adapted Stein & Brown method) Melting Pt (deg C): 49.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0274 (Modified Grain method) Subcooled liquid VP: 0.0456 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): 2369 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.966E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -5.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.665 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4523 Biowin2 (Non-Linear Model) : 0.3245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7787 (weeks ) Biowin4 (Primary Survey Model) : 3.5530 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2363 Biowin6 (MITI Non-Linear Model): 0.1491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3138 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): 6.08 Pa (0.0456 mm Hg) Log Koa (Koawin est ): 7.665 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.93E-007 Octanol/air (Koa) model: 1.14E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.78E-005 Mackay model : 3.95E-005 Octanol/air (Koa) model: 0.000907 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.3921 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.86E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 77.57 Log Koc: 1.890 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 = 0.736 (BCF = 5.44) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 3.83E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.738E+004 hours (724 days) Half-Life from Model Lake : 1.897E+005 hours (7903 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 0.249 3.27 1000 Water 30.4 360 1000 Soil 69.2 720 1000 Sediment 0.0934 3.24e+003 0 Persistence Time: 474 hr
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