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2-{[2-(4-Morpholinyl)ethyl]amino}-7-(2-thienyl)-7,8-dihydro-5(6H)-quinazolinone
c1cc(sc1)C2Cc3c(cnc(n3)NCCN4CCOCC4)C(=O)C2
InChI=1S/C18H22N4O2S/c23-16-11-13(17-2-1-9-25-17)10-15-14(16)12-20-18(21-15)19-3-4-22-5-7-24-8-6-22/h1-2,9,12-13H,3-8,10-11H2,(H,19,20,21)
LBABILQJVDVTTG-UHFFFAOYSA-N
CSID:2219352, http://www.chemspider.com/Chemical-Structure.2219352.html (accessed 16:45, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.57 (Adapted Stein & Brown method) Melting Pt (deg C): 211.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-010 (Modified Grain method) Subcooled liquid VP: 3.16E-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): 1632 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25949 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.537E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -13.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.917 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0933 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8364 (months ) Biowin4 (Primary Survey Model) : 2.7652 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3127 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2987 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): 4.21E-006 Pa (3.16E-008 mm Hg) Log Koa (Koawin est ): 14.917 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.712 Octanol/air (Koa) model: 203 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 196.3068 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.654 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 256.4 Log Koc: 2.409 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 = -0.155 (BCF = 0.6997) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 1.87E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.928E+011 hours (2.47E+010 days) Half-Life from Model Lake : 6.467E+012 hours (2.694E+011 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 5.97e-007 1.31 1000 Water 27.7 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.71e+003 hr
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