- 2 of 2 defined stereocentres
(2S)-N-[(7S)-7-(4-Chlorophenyl)-5-oxo-5,6,7,8-tetrahydro-2-quinazolinyl]-2-methylbutanamide
Clc1ccc(cc1)[C@@H]3CC(=O)c2c(nc(nc2)NC(=O)[C@@H](C)CC)C3
InChI=1S/C19H20ClN3O2/c1-3-11(2)18(25)23-19-21-10-15-16(22-19)8-13(9-17(15)24)12-4-6-14(20)7-5-12/h4-7,10-11,13H,3,8-9H2,1-2H3,(H,21,22,23,25)/t11-,13-/m0/s1
AOSJGUJSVICZLG-AAEUAGOBSA-N
CSID:5591717, http://www.chemspider.com/Chemical-Structure.5591717.html (accessed 06:24, Apr 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.66 (Adapted Stein & Brown method) Melting Pt (deg C): 226.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-011 (Modified Grain method) Subcooled liquid VP: 4.84E-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): 1.676 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 99.065 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.383E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -10.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7211 Biowin2 (Non-Linear Model) : 0.3328 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9754 (months ) Biowin4 (Primary Survey Model) : 3.2123 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1070 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6253 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): 6.45E-007 Pa (4.84E-009 mm Hg) Log Koa (Koawin est ): 14.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.65 Octanol/air (Koa) model: 40.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1589 E-12 cm3/molecule-sec Half-Life = 0.558 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.699 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1545 Log Koc: 3.189 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 = 1.634 (BCF = 43.05) log Kow used: 4.12 (estimated) Volatilization from Water: Henry LC: 1.95E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.68E+008 hours (2.367E+007 days) Half-Life from Model Lake : 6.196E+009 hours (2.582E+008 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 0.00244 13.4 1000 Water 8.37 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 3.36 1.3e+004 0 Persistence Time: 2.94e+003 hr
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