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2-(1,3-Benzothiazol-2-ylsulfanyl)ethanaminium
c1ccc2c(c1)nc(s2)SCC[NH3+]
InChI=1S/C9H10N2S2/c10-5-6-12-9-11-7-3-1-2-4-8(7)13-9/h1-4H,5-6,10H2/p+1
HAEMSEOXEUXNRR-UHFFFAOYSA-O
CSID:1267688, http://www.chemspider.com/Chemical-Structure.1267688.html (accessed 17:26, May 16, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.79 (Adapted Stein & Brown method) Melting Pt (deg C): 127.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.21E-006 (Modified Grain method) Subcooled liquid VP: 9.62E-005 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): 4772 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2131.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.341E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -10.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8013 Biowin2 (Non-Linear Model) : 0.7562 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7588 (weeks ) Biowin4 (Primary Survey Model) : 3.5876 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2514 Biowin6 (MITI Non-Linear Model): 0.0765 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6836 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): 0.0128 Pa (9.62E-005 mm Hg) Log Koa (Koawin est ): 12.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000234 Octanol/air (Koa) model: 0.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00838 Mackay model : 0.0184 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.7741 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.496 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7967 Log Koc: 3.901 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 = 1.028 (BCF = 10.68) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 1.49E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.698E+008 hours (2.374E+007 days) Half-Life from Model Lake : 6.217E+009 hours (2.59E+008 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 2.8e-005 2.99 1000 Water 20.5 360 1000 Soil 79.4 720 1000 Sediment 0.0969 3.24e+003 0 Persistence Time: 733 hr
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