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N-[4-(2,4-Dioxo-1,4-dihydro-3(2H)-quinazolinyl)butanoyl]glycine
c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCCC(=O)NCC(=O)O
InChI=1S/C14H15N3O5/c18-11(15-8-12(19)20)6-3-7-17-13(21)9-4-1-2-5-10(9)16-14(17)22/h1-2,4-5H,3,6-8H2,(H,15,18)(H,16,22)(H,19,20)
YHRYQJYXGKJMBI-UHFFFAOYSA-N
CSID:1538322, http://www.chemspider.com/Chemical-Structure.1538322.html (accessed 19:56, Apr 26, 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) = 0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 628.52 (Adapted Stein & Brown method) Melting Pt (deg C): 272.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-014 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 439.4 log Kow used: 0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11991 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.267E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.12 (KowWin est) Log Kaw used: -18.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.500 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8850 Biowin2 (Non-Linear Model) : 0.8816 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8349 (weeks ) Biowin4 (Primary Survey Model) : 3.9983 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3422 Biowin6 (MITI Non-Linear Model): 0.1122 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1772 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): 1.76E-009 Pa (1.32E-011 mm Hg) Log Koa (Koawin est ): 18.500 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7E+003 Octanol/air (Koa) model: 7.76E+005 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 = 58.8308 E-12 cm3/molecule-sec Half-Life = 0.182 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.182 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 : 10 Log Koc: 1.000 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: 0.12 (estimated) Volatilization from Water: Henry LC: 1.02E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.003E+017 hours (4.179E+015 days) Half-Life from Model Lake : 1.094E+018 hours (4.559E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.08e-008 4.36 1000 Water 38.3 360 1000 Soil 61.6 720 1000 Sediment 0.0709 3.24e+003 0 Persistence Time: 584 hr
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