- 1 of 1 defined stereocentres
N-(4-{Acetyl[(2-amino-4-oxo-1,4-dihydro-6-quinazolinyl)methyl]amino}benzoyl)-L-glutamic acid
CC(=O)N(Cc1ccc2c(c1)c(=O)nc([nH]2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI=1S/C23H23N5O7/c1-12(29)28(11-13-2-7-17-16(10-13)21(33)27-23(24)26-17)15-5-3-14(4-6-15)20(32)25-18(22(34)35)8-9-19(30)31/h2-7,10,18H,8-9,11H2,1H3,(H,25,32)(H,30,31)(H,34,35)(H3,24,26,27,33)/t18-/m0/s1
YSALQHPMBKCQDP-SFHVURJKSA-N
CSID:2300466, http://www.chemspider.com/Chemical-Structure.2300466.html (accessed 21:51, Nov 30, 2023)
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) = -1.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 892.81 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-022 (Modified Grain method) Subcooled liquid VP: 8.94E-019 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): 442.9 log Kow used: -1.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7161e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.489E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.15 (KowWin est) Log Kaw used: -29.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8503 Biowin2 (Non-Linear Model) : 0.7178 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6210 (weeks-months) Biowin4 (Primary Survey Model) : 4.2267 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2119 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0727 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): 1.19E-016 Pa (8.94E-019 mm Hg) Log Koa (Koawin est ): 27.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52E+010 Octanol/air (Koa) model: 2.15E+015 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 = 99.7786 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.286 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 : 2.422E+004 Log Koc: 4.384 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: -1.15 (estimated) Volatilization from Water: Henry LC: 1.98E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.488E+027 hours (2.703E+026 days) Half-Life from Model Lake : 7.078E+028 hours (2.949E+027 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 8.8e-012 2.57 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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