Try beta.chemspider
- 1 of 1 defined stereocentres
N-[4-({[(2,4-Diamino-6-pteridinyl)methyl]amino}methyl)benzoyl]-L-glutamic acid
c1cc(ccc1CNCc2cnc3c(n2)c(nc(n3)N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI=1S/C20H22N8O5/c21-16-15-17(28-20(22)27-16)24-9-12(25-15)8-23-7-10-1-3-11(4-2-10)18(31)26-13(19(32)33)5-6-14(29)30/h1-4,9,13,23H,5-8H2,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)/t13-/m0/s1
DSQDEAFTKORRSV-ZDUSSCGKSA-N
CSID:165864, http://www.chemspider.com/Chemical-Structure.165864.html (accessed 07:27, Apr 25, 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) = -1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 827.41 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-020 (Modified Grain method) Subcooled liquid VP: 5.78E-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): 3286 log Kow used: -1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 66602 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Anilines (amino-meta)-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.056E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.97 (KowWin est) Log Kaw used: -31.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.035 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5731 Biowin2 (Non-Linear Model) : 0.1024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6244 (weeks-months) Biowin4 (Primary Survey Model) : 3.9952 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4551 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3423 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): 7.71E-015 Pa (5.78E-017 mm Hg) Log Koa (Koawin est ): 29.035 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.89E+008 Octanol/air (Koa) model: 2.66E+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 = 258.3142 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.813 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 : 5369 Log Koc: 3.730 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: -1.97 (estimated) Volatilization from Water: Henry LC: 2.42E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.158E+029 hours (2.149E+028 days) Half-Life from Model Lake : 5.626E+030 hours (2.344E+029 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 1.66e-015 0.994 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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