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4-(2-{[2-(6-Oxo-2,4-cyclohexadien-1-ylidene)-1,2-dihydro-4-quinazolinyl]amino}ethyl)morpholin-4-ium
O=C1C=CC=CC1=C1NC2C=CC=CC=2C(NCC[NH+]2CCOCC2)=N1
InChI=1S/C20H22N4O2/c25-18-8-4-2-6-16(18)20-22-17-7-3-1-5-15(17)19(23-20)21-9-10-24-11-13-26-14-12-24/h1-8,22H,9-14H2,(H,21,23)/p+1
RHXFAMLRFSPTDN-UHFFFAOYSA-O
CSID:5187088, http://www.chemspider.com/Chemical-Structure.5187088.html (accessed 09:29, May 29, 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) = 1.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.58 (Adapted Stein & Brown method) Melting Pt (deg C): 216.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-010 (Modified Grain method) Subcooled liquid VP: 1.76E-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): 362.6 log Kow used: 1.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31165 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.060E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.44 (KowWin est) Log Kaw used: -15.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1988 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0039 (months ) Biowin4 (Primary Survey Model) : 2.9138 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2183 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2696 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): 2.35E-006 Pa (1.76E-008 mm Hg) Log Koa (Koawin est ): 16.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.28 Octanol/air (Koa) model: 9.84E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 313.7963 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.542 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec Half-Life = 1.163 Days (at 7E11 mol/cm3) Half-Life = 27.923 Hrs Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2514 Log Koc: 3.400 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 = 0.409 (BCF = 2.565) log Kow used: 1.44 (estimated) Volatilization from Water: Henry LC: 1.68E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.524E+013 hours (2.718E+012 days) Half-Life from Model Lake : 7.117E+014 hours (2.965E+013 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 1.14e-008 0.795 1000 Water 35.9 1.44e+003 1000 Soil 64 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.46e+003 hr
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