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N-(4-Fluorophenyl)-2-[(4-phenyl-2-quinazolinyl)sulfanyl]acetamide
c1ccc(cc1)c2c3ccccc3nc(n2)SCC(=O)Nc4ccc(cc4)F
InChI=1S/C22H16FN3OS/c23-16-10-12-17(13-11-16)24-20(27)14-28-22-25-19-9-5-4-8-18(19)21(26-22)15-6-2-1-3-7-15/h1-13H,14H2,(H,24,27)
IKICSBXCIWOCHE-UHFFFAOYSA-N
CSID:2605724, http://www.chemspider.com/Chemical-Structure.2605724.html (accessed 12:47, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.69 (Adapted Stein & Brown method) Melting Pt (deg C): 259.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-013 (Modified Grain method) Subcooled liquid VP: 7.08E-011 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): 0.5208 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.68152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.43E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.899E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -13.003 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0904 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8994 (months ) Biowin4 (Primary Survey Model) : 3.5096 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1462 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7282 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): 9.44E-009 Pa (7.08E-011 mm Hg) Log Koa (Koawin est ): 17.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 318 Octanol/air (Koa) model: 7.64E+004 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 = 17.4758 E-12 cm3/molecule-sec Half-Life = 0.612 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.345 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 : 2.226E+005 Log Koc: 5.348 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 = 2.757 (BCF = 572) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 2.43E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.755E+011 hours (1.981E+010 days) Half-Life from Model Lake : 5.187E+012 hours (2.161E+011 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.000239 14.7 1000 Water 7.7 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 7.43 1.3e+004 0 Persistence Time: 3.09e+003 hr
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