Try beta.chemspider
- 1 of 1 defined stereocentres
N-(4-{[(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl]amino}benzoyl)-L-tyrosine
c1cc(ccc1C[C@@H](C(=O)O)NC(=O)c2ccc(cc2)NCc3cnc4c(n3)c(=O)nc([nH]4)N)O
InChI=1S/C23H21N7O5/c24-23-29-19-18(21(33)30-23)27-15(11-26-19)10-25-14-5-3-13(4-6-14)20(32)28-17(22(34)35)9-12-1-7-16(31)8-2-12/h1-8,11,17,25,31H,9-10H2,(H,28,32)(H,34,35)(H3,24,26,29,30,33)/t17-/m0/s1
HINGXELFWYSGLU-KRWDZBQOSA-N
CSID:169852, http://www.chemspider.com/Chemical-Structure.169852.html (accessed 22:25, Jun 15, 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) = -0.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 871.39 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-023 (Modified Grain method) Subcooled liquid VP: 6.61E-020 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): 817.2 log Kow used: -0.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58211 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.876E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.74 (KowWin est) Log Kaw used: -30.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 30.168 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5070 Biowin2 (Non-Linear Model) : 0.0608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1705 (months ) Biowin4 (Primary Survey Model) : 3.5072 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7338 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1738 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): 8.81E-018 Pa (6.61E-020 mm Hg) Log Koa (Koawin est ): 30.168 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.4E+011 Octanol/air (Koa) model: 3.61E+017 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 = 124.2170 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.033 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.264E+004 Log Koc: 4.355 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: -0.74 (estimated) Volatilization from Water: Henry LC: 3.02E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.227E+029 hours (1.761E+028 days) Half-Life from Model Lake : 4.612E+030 hours (1.922E+029 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 1.5e-012 2.07 1000 Water 49.4 1.44e+003 1000 Soil 50.5 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 1.17e+003 hr
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