Try beta.chemspider
- 1 of 1 defined stereocentres
N-(4-{[(2-Methyl-4-oxo-1,4-dihydro-6-quinazolinyl)methyl]amino}benzoyl)-L-glutamic acid
Cc1[nH]c2ccc(cc2c(=O)n1)CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI=1S/C22H22N4O6/c1-12-24-17-7-2-13(10-16(17)21(30)25-12)11-23-15-5-3-14(4-6-15)20(29)26-18(22(31)32)8-9-19(27)28/h2-7,10,18,23H,8-9,11H2,1H3,(H,26,29)(H,27,28)(H,31,32)(H,24,25,30)/t18-/m0/s1
XNMGBFXZWCNZAA-SFHVURJKSA-N
CSID:115620, http://www.chemspider.com/Chemical-Structure.115620.html (accessed 05:14, Apr 24, 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) = 0.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 816.41 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-020 (Modified Grain method) Subcooled liquid VP: 1.16E-016 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): 359.9 log Kow used: 0.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 607.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.623E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.81 (KowWin est) Log Kaw used: -23.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.272 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4268 Biowin2 (Non-Linear Model) : 0.0451 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6354 (weeks-months) Biowin4 (Primary Survey Model) : 3.9750 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3683 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7827 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): 1.55E-014 Pa (1.16E-016 mm Hg) Log Koa (Koawin est ): 24.272 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+008 Octanol/air (Koa) model: 4.59E+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 = 111.2685 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.154 Hrs 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 : 4.14E+004 Log Koc: 4.617 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 = 0.500 (BCF = 3.162) log Kow used: 0.81 (estimated) Volatilization from Water: Henry LC: 8.45E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.451E+022 hours (6.045E+020 days) Half-Life from Model Lake : 1.583E+023 hours (6.595E+021 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.74e-008 2.31 1000 Water 42.5 900 1000 Soil 57.4 1.8e+003 1000 Sediment 0.0868 8.1e+003 0 Persistence Time: 1.03e+003 hr
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