- 2 of 2 defined stereocentres
(4S)-N-(4-{[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino}benzoyl)-4-fluoro-L-glutamic acid
O=C(O)[C@@H](F)C[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(C)Cc2nc3c(nc2)nc(nc3N)N
InChI=1S/C20H21FN8O5/c1-29(8-10-7-24-16-14(25-10)15(22)27-20(23)28-16)11-4-2-9(3-5-11)17(30)26-13(19(33)34)6-12(21)18(31)32/h2-5,7,12-13H,6,8H2,1H3,(H,26,30)(H,31,32)(H,33,34)(H4,22,23,24,27,28)/t12-,13-/m0/s1
FPCVFWSJHMLPDB-STQMWFEESA-N
CSID:8703825, http://www.chemspider.com/Chemical-Structure.8703825.html (accessed 14:09, 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) = -1.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 777.60 (Adapted Stein & Brown method) Melting Pt (deg C): 342.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.27E-019 (Modified Grain method) Subcooled liquid VP: 1.34E-015 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): 842.1 log Kow used: -1.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 590.05 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 : 3.06E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.414E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.41 (KowWin est) Log Kaw used: -28.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.493 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2054 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3054 (weeks-months) Biowin4 (Primary Survey Model) : 3.6379 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6534 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8585 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): 1.79E-013 Pa (1.34E-015 mm Hg) Log Koa (Koawin est ): 27.493 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+007 Octanol/air (Koa) model: 7.64E+014 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 = 315.2090 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.432 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 : 1330 Log Koc: 3.124 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: -1.41 (estimated) Volatilization from Water: Henry LC: 3.06E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.159E+027 hours (1.733E+026 days) Half-Life from Model Lake : 4.537E+028 hours (1.89E+027 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 8.6e-015 0.814 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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