Try beta.chemspider
2-[(4,7-Dimethyl-2-quinazolinyl)amino]-7,8-dihydro-5(6H)-quinazolinone
Cc1ccc2c(nc(nc2c1)Nc3ncc4c(n3)CCCC4=O)C
InChI=1S/C18H17N5O/c1-10-6-7-12-11(2)20-18(22-15(12)8-10)23-17-19-9-13-14(21-17)4-3-5-16(13)24/h6-9H,3-5H2,1-2H3,(H,19,20,21,22,23)
XQMRAENSVNKCAC-UHFFFAOYSA-N
CSID:656591, http://www.chemspider.com/Chemical-Structure.656591.html (accessed 00:51, May 22, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.73 (Adapted Stein & Brown method) Melting Pt (deg C): 209.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.33E-010 (Modified Grain method) Subcooled liquid VP: 3.95E-008 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): 5.63 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14187 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.232E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -11.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.984 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5326 Biowin2 (Non-Linear Model) : 0.1039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1114 (months ) Biowin4 (Primary Survey Model) : 3.0508 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1784 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3207 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): 5.27E-006 Pa (3.95E-008 mm Hg) Log Koa (Koawin est ): 14.984 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.57 Octanol/air (Koa) model: 237 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.9811 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.646 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 684.3 Log Koc: 2.835 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 = 1.368 (BCF = 23.31) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 1.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.839E+009 hours (2.849E+008 days) Half-Life from Model Lake : 7.46E+010 hours (3.108E+009 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 2.32e-005 3.29 1000 Water 8.77 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.88e+003 hr
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