Try beta.chemspider
4,5-Dihydro[1,3]thiazolo[4,5-f]quinolin-2-amine
c1cc-2c(nc1)CCc3c2nc(s3)N
InChI=1S/C10H9N3S/c11-10-13-9-6-2-1-5-12-7(6)3-4-8(9)14-10/h1-2,5H,3-4H2,(H2,11,13)
XZGDXGZXOFWKHB-UHFFFAOYSA-N
CSID:115675, http://www.chemspider.com/Chemical-Structure.115675.html (accessed 18:31, 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) = 1.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 343.47 (Adapted Stein & Brown method) Melting Pt (deg C): 139.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-005 (Modified Grain method) Subcooled liquid VP: 0.000188 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): 1583 log Kow used: 1.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86877 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.230E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.67 (KowWin est) Log Kaw used: -10.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.393 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5509 Biowin2 (Non-Linear Model) : 0.2812 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4610 (weeks-months) Biowin4 (Primary Survey Model) : 3.4672 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0626 Biowin6 (MITI Non-Linear Model): 0.0346 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9491 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): 0.0251 Pa (0.000188 mm Hg) Log Koa (Koawin est ): 12.393 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00012 Octanol/air (Koa) model: 0.607 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0043 Mackay model : 0.00948 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.8620 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.397 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Fraction sorbed to airborne particulates (phi): 0.00689 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8336 Log Koc: 3.921 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 = 0.585 (BCF = 3.842) log Kow used: 1.67 (estimated) Volatilization from Water: Henry LC: 4.63E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.803E+009 hours (7.512E+007 days) Half-Life from Model Lake : 1.967E+010 hours (8.195E+008 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 5.04e-006 1.17 1000 Water 29.5 900 1000 Soil 70.4 1.8e+003 1000 Sediment 0.0832 8.1e+003 0 Persistence Time: 1.26e+003 hr
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