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2-Cyclopropyl-4-(4-fluorophenyl)-3-quinolinecarbaldehyde
C1CC1C2=NC3=CC=CC=C3C(=C2C=O)C4=CC=C(C=C4)F
InChI=1S/C19H14FNO/c20-14-9-7-12(8-10-14)18-15-3-1-2-4-17(15)21-19(13-5-6-13)16(18)11-22/h1-4,7-11,13H,5-6H2
JAHBIRPTCXOGLB-UHFFFAOYSA-N
CSID:8123586, http://www.chemspider.com/Chemical-Structure.8123586.html (accessed 19:59, Jul 7, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 436.19 (Adapted Stein & Brown method) Melting Pt (deg C): 172.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.21E-008 (Modified Grain method) Subcooled liquid VP: 1.08E-006 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): 0.5324 log Kow used: 5.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0179 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-010 atm-m3/mole Group Method: 6.14E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.311E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -8.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1382 Biowin2 (Non-Linear Model) : 0.0198 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0959 (months ) Biowin4 (Primary Survey Model) : 3.5690 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3697 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1262 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): 0.000144 Pa (1.08E-006 mm Hg) Log Koa (Koawin est ): 13.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0208 Octanol/air (Koa) model: 6.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.429 Mackay model : 0.625 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.9286 E-12 cm3/molecule-sec Half-Life = 0.413 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.950 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.422E+005 Log Koc: 5.153 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 = 3.279 (BCF = 1902) log Kow used: 5.17 (estimated) Volatilization from Water: Henry LC: 6.14E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.628E+006 hours (6.782E+004 days) Half-Life from Model Lake : 1.776E+007 hours (7.398E+005 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 0.00429 9.9 1000 Water 5.52 1.44e+003 1000 Soil 70.2 2.88e+003 1000 Sediment 24.3 1.3e+004 0 Persistence Time: 3.68e+003 hr
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