Try beta.chemspider
- 1 of 1 defined stereocentres
6-Bromo-2-{4-[(2R)-2-butanyl]phenyl}-3-methyl-4-quinolinecarboxylic acid
Brc1ccc2nc(c(c(c2c1)C(=O)O)C)c3ccc(cc3)[C@H](C)CC
InChI=1S/C21H20BrNO2/c1-4-12(2)14-5-7-15(8-6-14)20-13(3)19(21(24)25)17-11-16(22)9-10-18(17)23-20/h5-12H,4H2,1-3H3,(H,24,25)/t12-/m1/s1
YMJMVVCOCCXSSD-GFCCVEGCSA-N
CSID:5389249, http://www.chemspider.com/Chemical-Structure.5389249.html (accessed 04:36, 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) = 6.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 525.22 (Adapted Stein & Brown method) Melting Pt (deg C): 224.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.59E-011 (Modified Grain method) Subcooled liquid VP: 6.28E-009 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): 0.004611 log Kow used: 6.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0058776 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 : 1.21E-012 atm-m3/mole Group Method: 1.51E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.217E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.83 (KowWin est) Log Kaw used: -10.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7338 Biowin2 (Non-Linear Model) : 0.3211 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1211 (months ) Biowin4 (Primary Survey Model) : 2.9903 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2104 Biowin6 (MITI Non-Linear Model): 0.0412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1526 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): 8.37E-007 Pa (6.28E-009 mm Hg) Log Koa (Koawin est ): 17.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.58 Octanol/air (Koa) model: 3.36E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.992 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7228 E-12 cm3/molecule-sec Half-Life = 0.912 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.949 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.619E+005 Log Koc: 5.209 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 = 1.750 (BCF = 56.23) log Kow used: 6.83 (estimated) Volatilization from Water: Henry LC: 1.51E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.738E+008 hours (3.224E+007 days) Half-Life from Model Lake : 8.442E+009 hours (3.517E+008 days) Removal In Wastewater Treatment: Total removal: 93.75 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.98 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 0.000711 21.9 1000 Water 1.36 1.44e+003 1000 Soil 43.5 2.88e+003 1000 Sediment 55.2 1.3e+004 0 Persistence Time: 6.04e+003 hr
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