Try beta.chemspider
2-{[3-(4-Bromophenyl)-4-oxo-3,4-dihydro-2-quinazolinyl]sulfanyl}-N,N-diethylacetamide
CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1c3ccc(cc3)Br
InChI=1S/C20H20BrN3O2S/c1-3-23(4-2)18(25)13-27-20-22-17-8-6-5-7-16(17)19(26)24(20)15-11-9-14(21)10-12-15/h5-12H,3-4,13H2,1-2H3
PLXNTNZWEMAWCQ-UHFFFAOYSA-N
CSID:1263201, http://www.chemspider.com/Chemical-Structure.1263201.html (accessed 02:49, May 6, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.66 (Adapted Stein & Brown method) Melting Pt (deg C): 250.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.34E-013 (Modified Grain method) Subcooled liquid VP: 2.35E-010 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): 0.3783 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7131 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.295E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -12.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.414 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8450 Biowin2 (Non-Linear Model) : 0.5927 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9683 (months ) Biowin4 (Primary Survey Model) : 3.4611 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0191 Biowin6 (MITI Non-Linear Model): 0.0082 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1443 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): 3.13E-008 Pa (2.35E-010 mm Hg) Log Koa (Koawin est ): 16.414 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 95.7 Octanol/air (Koa) model: 6.37E+003 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 = 34.8350 E-12 cm3/molecule-sec Half-Life = 0.307 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.685 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 : 2.506E+004 Log Koc: 4.399 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 = 2.562 (BCF = 365.1) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 1.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.542E+010 hours (3.143E+009 days) Half-Life from Model Lake : 8.228E+011 hours (3.428E+010 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.000476 7.37 1000 Water 8.17 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.37 1.3e+004 0 Persistence Time: 2.98e+003 hr
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