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N-{[3-(2-Amino-2-oxoethyl)-4-oxo-3,4-dihydro-2-quinazolinyl]methyl}-N-[4-(dimethylamino)benzyl]ethanaminium
O=C1c3c(\N=C(/N1CC(=O)N)C[NH+](Cc2ccc(N(C)C)cc2)CC)cccc3
InChI=1S/C22H27N5O2/c1-4-26(13-16-9-11-17(12-10-16)25(2)3)15-21-24-19-8-6-5-7-18(19)22(29)27(21)14-20(23)28/h5-12H,4,13-15H2,1-3H3,(H2,23,28)/p+1
HRZNQLSEAGZWGT-UHFFFAOYSA-O
CSID:6652486, http://www.chemspider.com/Chemical-Structure.6652486.html (accessed 11:11, May 13, 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) = 1.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.58 (Adapted Stein & Brown method) Melting Pt (deg C): 262.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-013 (Modified Grain method) Subcooled liquid VP: 4.96E-011 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): 152.8 log Kow used: 1.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2784.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.32E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.236E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.57 (KowWin est) Log Kaw used: -15.753 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5700 Biowin2 (Non-Linear Model) : 0.1622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7116 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1149 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2154 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3809 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): 6.61E-009 Pa (4.96E-011 mm Hg) Log Koa (Koawin est ): 17.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 454 Octanol/air (Koa) model: 5.16E+004 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 = 316.6254 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.322 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 : 2.23E+004 Log Koc: 4.348 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 = 0.510 (BCF = 3.237) log Kow used: 1.57 (estimated) Volatilization from Water: Henry LC: 4.32E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.688E+014 hours (1.12E+013 days) Half-Life from Model Lake : 2.933E+015 hours (1.222E+014 days) Removal In Wastewater Treatment: Total removal: 2.00 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 8.83e-007 0.811 1000 Water 35.5 4.32e+003 1000 Soil 64.4 8.64e+003 1000 Sediment 0.0969 3.89e+004 0 Persistence Time: 2.16e+003 hr
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