N-(4-{[(2,4-Diamino-7-methyl-6-pteridinyl)methyl]amino}benzoyl)glutamic acid
Cc1c(nc2c(nc(nc2n1)N)N)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
InChI=1S/C20H22N8O5/c1-9-13(25-15-16(21)27-20(22)28-17(15)24-9)8-23-11-4-2-10(3-5-11)18(31)26-12(19(32)33)6-7-14(29)30/h2-5,12,23H,6-8H2,1H3,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)
VZESYZNMCDOROH-UHFFFAOYSA-N
CSID:252727, http://www.chemspider.com/Chemical-Structure.252727.html (accessed 20:57, Mar 28, 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) = -1.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 793.87 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.38E-020 (Modified Grain method) Subcooled liquid VP: 4.81E-016 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): 843.5 log Kow used: -1.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 500.54 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 : 8.30E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.650E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.28 (KowWin est) Log Kaw used: -30.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2401 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3902 (weeks-months) Biowin4 (Primary Survey Model) : 3.7750 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5572 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0664 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): 6.41E-014 Pa (4.81E-016 mm Hg) Log Koa (Koawin est ): 29.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.68E+007 Octanol/air (Koa) model: 3.79E+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 = 263.8610 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.186 Min 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 : 1070 Log Koc: 3.030 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: -1.28 (estimated) Volatilization from Water: Henry LC: 8.3E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.504E+029 hours (6.266E+027 days) Half-Life from Model Lake : 1.64E+030 hours (6.835E+028 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 6.84e-016 0.973 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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