Try beta.chemspider
N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-N~2~-methyl-N~2~-[(4-oxo-1,4-dihydro-2-quinazolinyl)methyl]glycinamide
CCOc1cc(c(cc1N2CCOCC2)OCC)NC(=O)CN(C)Cc3[nH]c4ccccc4c(=O)n3
InChI=1S/C26H33N5O5/c1-4-35-22-15-21(31-10-12-34-13-11-31)23(36-5-2)14-20(22)28-25(32)17-30(3)16-24-27-19-9-7-6-8-18(19)26(33)29-24/h6-9,14-15H,4-5,10-13,16-17H2,1-3H3,(H,28,32)(H,27,29,33)
UPKMPNNJSVGSLS-UHFFFAOYSA-N
CSID:4040035, http://www.chemspider.com/Chemical-Structure.4040035.html (accessed 06:02, May 15, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 778.66 (Adapted Stein & Brown method) Melting Pt (deg C): 342.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-019 (Modified Grain method) Subcooled liquid VP: 1.25E-015 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): 15.8 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.34 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.28E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.242E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -19.757 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.727 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0060 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2803 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7983 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2439 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2479 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): 1.67E-013 Pa (1.25E-015 mm Hg) Log Koa (Koawin est ): 21.727 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+007 Octanol/air (Koa) model: 1.31E+009 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 = 371.6293 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.723 Min 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 : 1.078E+005 Log Koc: 5.033 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 = 0.819 (BCF = 6.59) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 4.28E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.045E+018 hours (1.269E+017 days) Half-Life from Model Lake : 3.322E+019 hours (1.384E+018 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 4.29e-006 0.691 1000 Water 24.2 4.32e+003 1000 Soil 75.7 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.93e+003 hr
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