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2-{[2-(4-Benzyl-1-piperidinyl)-2-oxoethyl]sulfanyl}-3-(4-fluorophenyl)-4(3H)-quinazolinone
c1ccc(cc1)CC2CCN(CC2)C(=O)CSc3nc4ccccc4c(=O)n3c5ccc(cc5)F
InChI=1S/C28H26FN3O2S/c29-22-10-12-23(13-11-22)32-27(34)24-8-4-5-9-25(24)30-28(32)35-19-26(33)31-16-14-21(15-17-31)18-20-6-2-1-3-7-20/h1-13,21H,14-19H2
NCMUYJPHDYWVQW-UHFFFAOYSA-N
CSID:3637259, http://www.chemspider.com/Chemical-Structure.3637259.html (accessed 19:36, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 658.75 (Adapted Stein & Brown method) Melting Pt (deg C): 286.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.63E-015 (Modified Grain method) Subcooled liquid VP: 2.1E-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): 0.005841 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.02664 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.889E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -12.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3085 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5534 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5049 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2759 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8585 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): 2.8E-010 Pa (2.1E-012 mm Hg) Log Koa (Koawin est ): 18.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E+004 Octanol/air (Koa) model: 2.24E+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 = 49.3242 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.602 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 : 3.504E+006 Log Koc: 6.545 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 = 3.960 (BCF = 9111) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 3E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.309E+011 hours (1.796E+010 days) Half-Life from Model Lake : 4.701E+012 hours (1.959E+011 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.00241 5.21 1000 Water 1.18 4.32e+003 1000 Soil 58.7 8.64e+003 1000 Sediment 40.1 3.89e+004 0 Persistence Time: 1.26e+004 hr
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