- 1 of 1 defined stereocentres
Diethyl N-(4-{[(2,4-diamino-6-quinazolinyl)methyl]amino}benzoyl)-L-aspartate
CCOC(=O)C[C@@H](C(=O)OCC)NC(=O)c1ccc(cc1)NCc2ccc3c(c2)c(nc(n3)N)N
InChI=1S/C24H28N6O5/c1-3-34-20(31)12-19(23(33)35-4-2)28-22(32)15-6-8-16(9-7-15)27-13-14-5-10-18-17(11-14)21(25)30-24(26)29-18/h5-11,19,27H,3-4,12-13H2,1-2H3,(H,28,32)(H4,25,26,29,30)/t19-/m0/s1
MJEKRVFLXCYWPZ-IBGZPJMESA-N
CSID:2338456, http://www.chemspider.com/Chemical-Structure.2338456.html (accessed 16:49, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.11 (Adapted Stein & Brown method) Melting Pt (deg C): 306.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-016 (Modified Grain method) Subcooled liquid VP: 1.66E-013 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): 23.74 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.452 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Anilines (amino-meta) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.143E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -22.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.992 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3760 Biowin2 (Non-Linear Model) : 0.7883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9586 (months ) Biowin4 (Primary Survey Model) : 3.4927 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2762 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1439 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): 2.21E-011 Pa (1.66E-013 mm Hg) Log Koa (Koawin est ): 23.992 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.36E+005 Octanol/air (Koa) model: 2.41E+011 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 = 259.7852 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.644 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 : 5592 Log Koc: 3.748 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.056E-002 L/mol-sec Kb Half-Life at pH 8: 132.459 days Kb Half-Life at pH 7: 3.627 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.746 (BCF = 5.575) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 1.89E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.791E+020 hours (2.829E+019 days) Half-Life from Model Lake : 7.408E+021 hours (3.087E+020 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 1.83e-010 0.988 1000 Water 25.8 1.44e+003 1000 Soil 74.1 2.88e+003 1000 Sediment 0.0893 1.3e+004 0 Persistence Time: 1.78e+003 hr
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