- 1 of 1 defined stereocentres
N-{4-[2-(2,4-Diaminopyrido[2,3-d]pyrimidin-6-yl)ethyl]benzoyl}-L-glutamic acid
c1cc(ccc1CCc2cc3c(nc(nc3nc2)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI=1S/C21H22N6O5/c22-17-14-9-12(10-24-18(14)27-21(23)26-17)2-1-11-3-5-13(6-4-11)19(30)25-15(20(31)32)7-8-16(28)29/h3-6,9-10,15H,1-2,7-8H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,24,26,27)/t15-/m0/s1
RGUQKUKRLMXLCM-HNNXBMFYSA-N
CSID:111803, http://www.chemspider.com/Chemical-Structure.111803.html (accessed 08:55, Mar 29, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 766.74 (Adapted Stein & Brown method) Melting Pt (deg C): 337.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.51E-019 (Modified Grain method) Subcooled liquid VP: 2.64E-015 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): 294.5 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 216.95 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Anilines (amino-meta)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.43E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.471E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -26.853 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.763 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5362 Biowin2 (Non-Linear Model) : 0.1302 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4857 (weeks-months) Biowin4 (Primary Survey Model) : 3.8379 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4326 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8439 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): 3.52E-013 Pa (2.64E-015 mm Hg) Log Koa (Koawin est ): 27.763 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.52E+006 Octanol/air (Koa) model: 1.42E+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 = 180.2395 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.712 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 : 4.758E+004 Log Koc: 4.677 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: 0.91 (estimated) Volatilization from Water: Henry LC: 3.43E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.574E+025 hours (1.489E+024 days) Half-Life from Model Lake : 3.899E+026 hours (1.625E+025 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 4.4e-013 1.42 1000 Water 41.6 900 1000 Soil 58.3 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.04e+003 hr
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