Try beta.chemspider
- 2 of 2 defined stereocentres
N-{4-[(1R)-2-(2-Amino-4-oxo-1,4-dihydro-6-quinazolinyl)-1-carboxyethyl]benzoyl}-L-glutamic acid
c1cc(ccc1[C@@H](Cc2ccc3c(c2)c(=O)nc([nH]3)N)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI=1S/C23H22N4O8/c24-23-26-16-6-1-11(10-15(16)20(31)27-23)9-14(21(32)33)12-2-4-13(5-3-12)19(30)25-17(22(34)35)7-8-18(28)29/h1-6,10,14,17H,7-9H2,(H,25,30)(H,28,29)(H,32,33)(H,34,35)(H3,24,26,27,31)/t14-,17+/m1/s1
DAOQLLQRJAXMGY-PBHICJAKSA-N
CSID:392574, http://www.chemspider.com/Chemical-Structure.392574.html (accessed 10:26, May 11, 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) = -0.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 900.92 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-022 (Modified Grain method) Subcooled liquid VP: 5.31E-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): 71.61 log Kow used: -0.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12716 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 : 9.20E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.219E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.23 (KowWin est) Log Kaw used: -29.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8217 Biowin2 (Non-Linear Model) : 0.5064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8880 (weeks ) Biowin4 (Primary Survey Model) : 4.2684 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1705 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4343 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): 7.08E-017 Pa (5.31E-019 mm Hg) Log Koa (Koawin est ): 29.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.24E+010 Octanol/air (Koa) model: 3.85E+016 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 = 92.2038 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.392 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 : 2.087E+005 Log Koc: 5.320 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: -0.23 (estimated) Volatilization from Water: Henry LC: 9.2E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.398E+028 hours (5.824E+026 days) Half-Life from Model Lake : 1.525E+029 hours (6.354E+027 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 1.15e-011 2.78 1000 Water 38.7 360 1000 Soil 61.2 720 1000 Sediment 0.0712 3.24e+003 0 Persistence Time: 581 hr
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