Try beta.chemspider
4-Methyl-1,3-benzothiazole-2,6-diamine
Cc1cc(cc2c1nc(s2)N)N
InChI=1S/C8H9N3S/c1-4-2-5(9)3-6-7(4)11-8(10)12-6/h2-3H,9H2,1H3,(H2,10,11)
ZRQMTKFEAJWGTP-UHFFFAOYSA-N
CSID:672088, http://www.chemspider.com/Chemical-Structure.672088.html (accessed 22:10, Jun 15, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 365.30 (Adapted Stein & Brown method) Melting Pt (deg C): 144.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-006 (Modified Grain method) Subcooled liquid VP: 5.7E-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): 2242 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6546.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.734E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -11.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2494 Biowin2 (Non-Linear Model) : 0.0588 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4583 (weeks-months) Biowin4 (Primary Survey Model) : 3.3038 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0786 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2822 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): 0.0076 Pa (5.7E-005 mm Hg) Log Koa (Koawin est ): 13.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000395 Octanol/air (Koa) model: 4.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0141 Mackay model : 0.0306 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4320 Log Koc: 3.636 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 = 0.557 (BCF = 3.605) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 5.15E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.522E+010 hours (6.342E+008 days) Half-Life from Model Lake : 1.66E+011 hours (6.918E+009 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 5.75e-007 1.28 1000 Water 30.3 900 1000 Soil 69.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.24e+003 hr
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