N-[4-({[2-(Methylamino)-4-oxo-1,4-dihydro-6-pteridinyl]methyl}amino)benzoyl]glutamic acid
CNc1[nH]c2c(c(=O)n1)nc(cn2)CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
InChI=1S/C20H21N7O6/c1-21-20-26-16-15(18(31)27-20)24-12(9-23-16)8-22-11-4-2-10(3-5-11)17(30)25-13(19(32)33)6-7-14(28)29/h2-5,9,13,22H,6-8H2,1H3,(H,25,30)(H,28,29)(H,32,33)(H2,21,23,26,27,31)
ZJPADQKYGADHHP-UHFFFAOYSA-N
CSID:282471, http://www.chemspider.com/Chemical-Structure.282471.html (accessed 12:17, 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) = -2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 848.98 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-021 (Modified Grain method) Subcooled liquid VP: 1.47E-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): 6734 log Kow used: -2.34 (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 : 7.79E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.554E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.34 (KowWin est) Log Kaw used: -30.497 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.157 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4188 Biowin2 (Non-Linear Model) : 0.0357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5978 (weeks-months) Biowin4 (Primary Survey Model) : 3.9505 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4352 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5918 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): 1.96E-015 Pa (1.47E-017 mm Hg) Log Koa (Koawin est ): 28.157 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.53E+009 Octanol/air (Koa) model: 3.52E+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 = 128.3845 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.000 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 : 4894 Log Koc: 3.690 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: -2.34 (estimated) Volatilization from Water: Henry LC: 7.79E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.604E+029 hours (6.683E+027 days) Half-Life from Model Lake : 1.75E+030 hours (7.291E+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 2.1e-014 2 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
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