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Methyl 4-{[2-(2-fluorophenyl)-4-quinazolinyl]amino}benzoate
COC(=O)c1ccc(cc1)Nc2c3ccccc3nc(n2)c4ccccc4F
InChI=1S/C22H16FN3O2/c1-28-22(27)14-10-12-15(13-11-14)24-21-17-7-3-5-9-19(17)25-20(26-21)16-6-2-4-8-18(16)23/h2-13H,1H3,(H,24,25,26)
OXLRJRODAFNPFJ-UHFFFAOYSA-N
CSID:2681372, http://www.chemspider.com/Chemical-Structure.2681372.html (accessed 07:30, Jun 18, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.05 (Adapted Stein & Brown method) Melting Pt (deg C): 221.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.14E-011 (Modified Grain method) Subcooled liquid VP: 9.02E-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): 0.4222 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.51875 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.309E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -11.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2998 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9723 (months ) Biowin4 (Primary Survey Model) : 3.4431 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0962 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4946 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): 1.2E-006 Pa (9.02E-009 mm Hg) Log Koa (Koawin est ): 16.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49 Octanol/air (Koa) model: 9.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.9690 E-12 cm3/molecule-sec Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.861 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.785E+004 Log Koc: 4.832 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.537E-003 L/mol-sec Kb Half-Life at pH 8: 4.841 years Kb Half-Life at pH 7: 48.405 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.929 (BCF = 848.3) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 3.21E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.524E+010 hours (1.469E+009 days) Half-Life from Model Lake : 3.845E+011 hours (1.602E+010 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 1.96e-005 3.72 1000 Water 7.14 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 11.4 1.3e+004 0 Persistence Time: 3.22e+003 hr
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