Try beta.chemspider
2-(1,3,5-Trimethyl-1H-pyrazol-4-yl)-4-quinolinecarboxylic acid
O=C(O)c1cc(nc2c1cccc2)c3c(nn(c3C)C)C
InChI=1S/C16H15N3O2/c1-9-15(10(2)19(3)18-9)14-8-12(16(20)21)11-6-4-5-7-13(11)17-14/h4-8H,1-3H3,(H,20,21)
RDQFFVKXCIKFAU-UHFFFAOYSA-N
CSID:5380776, http://www.chemspider.com/Chemical-Structure.5380776.html (accessed 14:08, Jun 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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 474.44 (Adapted Stein & Brown method) Melting Pt (deg C): 200.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.69E-009 (Modified Grain method) Subcooled liquid VP: 1.21E-007 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): 16.29 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.2157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.840E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -12.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8998 Biowin2 (Non-Linear Model) : 0.9303 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5157 (weeks-months) Biowin4 (Primary Survey Model) : 3.3126 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3766 Biowin6 (MITI Non-Linear Model): 0.1283 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1986 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): 1.61E-005 Pa (1.21E-007 mm Hg) Log Koa (Koawin est ): 15.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.186 Octanol/air (Koa) model: 1E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.87 Mackay model : 0.937 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.0352 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.128 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.904 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1648 Log Koc: 3.217 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 = 0.500 (BCF = 3.162) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 1.89E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.196E+010 hours (2.165E+009 days) Half-Life from Model Lake : 5.668E+011 hours (2.362E+010 days) Removal In Wastewater Treatment: Total removal: 13.03 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.85 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 1.51e-006 6.26 1000 Water 11.6 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.841 8.1e+003 0 Persistence Time: 1.84e+003 hr
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