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2-Propyl[1,3]thiazolo[4,5-c]quinolin-4-amine
CCCC1=NC2=C(S1)C3=CC=CC=C3N=C2N
InChI=1S/C13H13N3S/c1-2-5-10-16-11-12(17-10)8-6-3-4-7-9(8)15-13(11)14/h3-4,6-7H,2,5H2,1H3,(H2,14,15)
NFYMGJSUKCDVJR-UHFFFAOYSA-N
CSID:8374219, http://www.chemspider.com/Chemical-Structure.8374219.html (accessed 10:09, Apr 24, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.27 (Adapted Stein & Brown method) Melting Pt (deg C): 176.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.39E-008 (Modified Grain method) Subcooled liquid VP: 2.38E-006 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): 1.775 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1286.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.153E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -11.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4526 Biowin2 (Non-Linear Model) : 0.1447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4516 (weeks-months) Biowin4 (Primary Survey Model) : 3.3198 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1424 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0012 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): 0.000317 Pa (2.38E-006 mm Hg) Log Koa (Koawin est ): 15.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00945 Octanol/air (Koa) model: 681 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.255 Mackay model : 0.431 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 136.4989 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.940 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.343 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.078E+005 Log Koc: 5.032 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 = 2.051 (BCF = 112.6) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 3.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.784E+010 hours (1.16E+009 days) Half-Life from Model Lake : 3.038E+011 hours (1.266E+010 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 3.51e-007 1.88 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.983 8.1e+003 0 Persistence Time: 1.85e+003 hr
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