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4-{2-[(2,5-Difluorobenzyl)sulfanyl]-4-oxo-3(4H)-quinazolinyl}-N-(2-methoxyethyl)benzamide
COCCNC(=O)c1ccc(cc1)n2c(=O)c3ccccc3nc2SCc4cc(ccc4F)F
InChI=1S/C25H21F2N3O3S/c1-33-13-12-28-23(31)16-6-9-19(10-7-16)30-24(32)20-4-2-3-5-22(20)29-25(30)34-15-17-14-18(26)8-11-21(17)27/h2-11,14H,12-13,15H2,1H3,(H,28,31)
UHJZTUZCYNOFOT-UHFFFAOYSA-N
CSID:3274529, http://www.chemspider.com/Chemical-Structure.3274529.html (accessed 05:26, Jul 4, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.73 (Adapted Stein & Brown method) Melting Pt (deg C): 291.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-015 (Modified Grain method) Subcooled liquid VP: 1.07E-012 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): 0.08629 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1023 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.517E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -14.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.428 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0287 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2041 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5811 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2970 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6416 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): 1.43E-010 Pa (1.07E-012 mm Hg) Log Koa (Koawin est ): 19.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+004 Octanol/air (Koa) model: 6.58E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2117 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.556 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.931E+004 Log Koc: 4.693 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 = 2.940 (BCF = 871.2) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 4.9E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.622E+013 hours (1.092E+012 days) Half-Life from Model Lake : 2.86E+014 hours (1.192E+013 days) Removal In Wastewater Treatment: Total removal: 67.35 percent Total biodegradation: 0.61 percent Total sludge adsorption: 66.74 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 0.000133 5.11 1000 Water 3.31 4.32e+003 1000 Soil 88 8.64e+003 1000 Sediment 8.71 3.89e+004 0 Persistence Time: 8.89e+003 hr
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