- 1 of 1 defined stereocentres
N-{4-[3-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)propyl]benzoyl}-L-glutamic acid
c1cc(ccc1CCCc2cnc3c(n2)c(=O)nc([nH]3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI=1S/C21H22N6O6/c22-21-26-17-16(19(31)27-21)24-13(10-23-17)3-1-2-11-4-6-12(7-5-11)18(30)25-14(20(32)33)8-9-15(28)29/h4-7,10,14H,1-3,8-9H2,(H,25,30)(H,28,29)(H,32,33)(H3,22,23,26,27,31)/t14-/m0/s1
MJHZEXKOLNBMAE-AWEZNQCLSA-N
CSID:114271, http://www.chemspider.com/Chemical-Structure.114271.html (accessed 15:59, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 847.96 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-021 (Modified Grain method) Subcooled liquid VP: 1.57E-017 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): 226.1 log Kow used: -0.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 8.89E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.093E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.61 (KowWin est) Log Kaw used: -27.440 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.830 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7623 Biowin2 (Non-Linear Model) : 0.4453 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5853 (weeks-months) Biowin4 (Primary Survey Model) : 3.9232 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2813 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4447 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): 2.09E-015 Pa (1.57E-017 mm Hg) Log Koa (Koawin est ): 26.830 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E+009 Octanol/air (Koa) model: 1.66E+014 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 = 45.6743 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.810 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 : 8277 Log Koc: 3.918 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: -0.61 (estimated) Volatilization from Water: Henry LC: 8.89E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.404E+026 hours (5.85E+024 days) Half-Life from Model Lake : 1.532E+027 hours (6.382E+025 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 2.24e-011 5.62 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
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