- 1 of 1 defined stereocentres
N-(4-{[2-(2-Amino-4-oxo-1,4-dihydro-6-pteridinyl)ethyl]sulfanyl}benzoyl)-L-glutamic acid
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)SCCc2cnc3c(n2)c(=O)nc([nH]3)N
InChI=1S/C20H20N6O6S/c21-20-25-16-15(18(30)26-20)23-11(9-22-16)7-8-33-12-3-1-10(2-4-12)17(29)24-13(19(31)32)5-6-14(27)28/h1-4,9,13H,5-8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,22,25,26,30)/t13-/m0/s1
UKWWSZBZPWSHDU-ZDUSSCGKSA-N
CSID:166645, http://www.chemspider.com/Chemical-Structure.166645.html (accessed 21:02, Nov 30, 2023)
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) = -1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 869.62 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.7E-022 (Modified Grain method) Subcooled liquid VP: 3.94E-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): 410.8 log Kow used: -1.05 (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 : 1.77E-031 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.165E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.05 (KowWin est) Log Kaw used: -29.140 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6991 Biowin2 (Non-Linear Model) : 0.2587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6203 (weeks-months) Biowin4 (Primary Survey Model) : 3.9657 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2792 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3229 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): 5.25E-016 Pa (3.94E-018 mm Hg) Log Koa (Koawin est ): 28.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.71E+009 Octanol/air (Koa) model: 3.02E+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 = 59.1159 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.171 Hrs 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 : 8277 Log Koc: 3.918 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: -1.05 (estimated) Volatilization from Water: Henry LC: 1.77E-031 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.19E+027 hours (2.996E+026 days) Half-Life from Model Lake : 7.844E+028 hours (3.268E+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 1.78e-012 4.34 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight