Try beta.chemspider
2-(2-Ethoxy-3-methoxyphenyl)-6-methyl-4-quinolinecarboxylic acid
O=C(O)c1c3cc(ccc3nc(c1)c2cccc(OC)c2OCC)C
InChI=1S/C20H19NO4/c1-4-25-19-13(6-5-7-18(19)24-3)17-11-15(20(22)23)14-10-12(2)8-9-16(14)21-17/h5-11H,4H2,1-3H3,(H,22,23)
SUNNSCCNPHKZEC-UHFFFAOYSA-N
CSID:5481958, http://www.chemspider.com/Chemical-Structure.5481958.html (accessed 23:08, Jun 15, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.01 (Adapted Stein & Brown method) Melting Pt (deg C): 219.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-008 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): 1.121 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033997 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 : 5.45E-015 atm-m3/mole Group Method: 9.96E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.039E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -12.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0823 Biowin2 (Non-Linear Model) : 0.9967 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3504 (weeks-months) Biowin4 (Primary Survey Model) : 3.4544 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6251 Biowin6 (MITI Non-Linear Model): 0.3759 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2848 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-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 17.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 3.25E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.3212 E-12 cm3/molecule-sec Half-Life = 0.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.712 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9787 Log Koc: 3.991 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: 4.47 (estimated) Volatilization from Water: Henry LC: 9.96E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.08E+009 hours (4.499E+007 days) Half-Life from Model Lake : 1.178E+010 hours (4.908E+008 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.000731 5.42 1000 Water 10.1 900 1000 Soil 82.8 1.8e+003 1000 Sediment 7.08 8.1e+003 0 Persistence Time: 1.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight