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3-(2-Isopropoxyphenyl)benzo[f]quinoline-1-carboxylate
[O-]C(=O)c1c3c(nc(c1)c2ccccc2OC(C)C)ccc4c3cccc4
InChI=1S/C23H19NO3/c1-14(2)27-21-10-6-5-9-17(21)20-13-18(23(25)26)22-16-8-4-3-7-15(16)11-12-19(22)24-20/h3-14H,1-2H3,(H,25,26)/p-1
QVILPYHESIBNGW-UHFFFAOYSA-M
CSID:5330758, http://www.chemspider.com/Chemical-Structure.5330758.html (accessed 15:44, Jun 14, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.27 (Adapted Stein & Brown method) Melting Pt (deg C): 237.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-012 (Modified Grain method) Subcooled liquid VP: 1.13E-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): 0.003571 log Kow used: 5.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0022123 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 : 1.08E-014 atm-m3/mole Group Method: 1.86E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.467E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.95 (KowWin est) Log Kaw used: -12.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8862 Biowin2 (Non-Linear Model) : 0.9311 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4391 (weeks-months) Biowin4 (Primary Survey Model) : 3.4169 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2616 Biowin6 (MITI Non-Linear Model): 0.0593 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0951 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): 1.51E-007 Pa (1.13E-009 mm Hg) Log Koa (Koawin est ): 18.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.9 Octanol/air (Koa) model: 4.95E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.2376 E-12 cm3/molecule-sec Half-Life = 0.342 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.109 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.457E+005 Log Koc: 5.164 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 = 0.750 (BCF = 5.623) log Kow used: 5.95 (estimated) Volatilization from Water: Henry LC: 1.86E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.951E+009 hours (2.48E+008 days) Half-Life from Model Lake : 6.492E+010 hours (2.705E+009 days) Removal In Wastewater Treatment: Total removal: 91.93 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.16 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 0.000942 8.22 1000 Water 3.44 900 1000 Soil 49.4 1.8e+003 1000 Sediment 47.1 8.1e+003 0 Persistence Time: 3.31e+003 hr
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