Try beta.chemspider
7-[(3-Nitrophenyl)(1,3-thiazol-2-ylamino)methyl]-8-quinolinol
c1cc(cc(c1)[N+](=O)[O-])C(c2ccc3cccnc3c2O)Nc4nccs4
InChI=1S/C19H14N4O3S/c24-18-15(7-6-12-4-2-8-20-17(12)18)16(22-19-21-9-10-27-19)13-3-1-5-14(11-13)23(25)26/h1-11,16,24H,(H,21,22)
SBJMCERUBAHADF-UHFFFAOYSA-N
CSID:3360630, http://www.chemspider.com/Chemical-Structure.3360630.html (accessed 17:07, Jul 30, 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) = 3.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.12 (Adapted Stein & Brown method) Melting Pt (deg C): 240.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.86E-013 (Modified Grain method) Subcooled liquid VP: 8.2E-011 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): 2.995 log Kow used: 3.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6354 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.417E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.90 (KowWin est) Log Kaw used: -19.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.280 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1444 Biowin2 (Non-Linear Model) : 0.0028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1148 (months ) Biowin4 (Primary Survey Model) : 3.1247 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6140 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5917 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): 1.09E-008 Pa (8.2E-011 mm Hg) Log Koa (Koawin est ): 23.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 274 Octanol/air (Koa) model: 4.68E+010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.4487 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.102 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.182E+006 Log Koc: 6.072 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 = 2.305 (BCF = 201.8) log Kow used: 3.90 (estimated) Volatilization from Water: Henry LC: 1.02E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.117E+018 hours (4.652E+016 days) Half-Life from Model Lake : 1.218E+019 hours (5.075E+017 days) Removal In Wastewater Treatment: Total removal: 25.72 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.43 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 8.31e-011 2.2 1000 Water 8.62 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 2.02 1.3e+004 0 Persistence Time: 2.91e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight