Try beta.chemspider
N-(4-{[2-(2-Amino-4-oxo-1,4,7,8-tetrahydro-6-pteridinyl)ethyl]amino}benzoyl)glutamic acid
c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NCCC2=Nc3c([nH]c(nc3=O)N)NC2
InChI=1S/C20H23N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,13,22H,5-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)
VEBDSVCWCXWVOS-UHFFFAOYSA-N
CSID:313335, http://www.chemspider.com/Chemical-Structure.313335.html (accessed 15:56, May 21, 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) = -1.38 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): 980.6 log Kow used: -1.38 (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 : 3.06E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.384E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.38 (KowWin est) Log Kaw used: -27.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8054 Biowin2 (Non-Linear Model) : 0.4239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7528 (weeks ) Biowin4 (Primary Survey Model) : 4.0992 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0846 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0224 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 ): 26.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.24E+010 Octanol/air (Koa) model: 8.18E+013 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 = 233.1359 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.551 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 2.433E+004 Log Koc: 4.386 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: -1.38 (estimated) Volatilization from Water: Henry LC: 3.06E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.092E+026 hours (1.705E+025 days) Half-Life from Model Lake : 4.464E+027 hours (1.86E+026 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 3.82e-010 1.09 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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