Try beta.chemspider
- 1 of 1 defined stereocentres
N-(4-{[(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)methyl](2-propyn-1-yl)amino}benzoyl)-L-glutamic acid
C#CCN(Cc1cnc2c(n1)c(=O)nc([nH]2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI=1S/C22H21N7O6/c1-2-9-29(11-13-10-24-18-17(25-13)20(33)28-22(23)27-18)14-5-3-12(4-6-14)19(32)26-15(21(34)35)7-8-16(30)31/h1,3-6,10,15H,7-9,11H2,(H,26,32)(H,30,31)(H,34,35)(H3,23,24,27,28,33)/t15-/m0/s1
SQJGTVKPWANJGI-HNNXBMFYSA-N
CSID:113490, http://www.chemspider.com/Chemical-Structure.113490.html (accessed 02:29, May 6, 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) = -2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 874.91 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.49E-022 (Modified Grain method) Subcooled liquid VP: 2.81E-018 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): 2669 log Kow used: -2.05 (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 : 1.59E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.298E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.05 (KowWin est) Log Kaw used: -30.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.137 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4358 Biowin2 (Non-Linear Model) : 0.0189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4249 (weeks-months) Biowin4 (Primary Survey Model) : 3.7362 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3848 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2833 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): 3.75E-016 Pa (2.81E-018 mm Hg) Log Koa (Koawin est ): 28.137 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.01E+009 Octanol/air (Koa) model: 3.37E+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 = 195.5173 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.656 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 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 : 1.492E+004 Log Koc: 4.174 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: -2.05 (estimated) Volatilization from Water: Henry LC: 1.59E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.063E+028 hours (3.36E+027 days) Half-Life from Model Lake : 8.796E+029 hours (3.665E+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 2.24e-013 1.31 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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