- 1 of 1 defined stereocentres
N-(4-{[(2-Amino-4-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl)methyl]amino}benzoyl)-L-glutamic acid
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCc2cc3c([nH]c(nc3=O)N)nc2
InChI=1S/C20H20N6O6/c21-20-25-16-13(18(30)26-20)7-10(9-23-16)8-22-12-3-1-11(2-4-12)17(29)24-14(19(31)32)5-6-15(27)28/h1-4,7,9,14,22H,5-6,8H2,(H,24,29)(H,27,28)(H,31,32)(H3,21,23,25,26,30)/t14-/m0/s1
NFARHPAOOHOWAL-AWEZNQCLSA-N
CSID:392888, http://www.chemspider.com/Chemical-Structure.392888.html (accessed 10:27, Apr 20, 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) = -1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 841.01 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-021 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 3826 log Kow used: -1.94 (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 : 8.57E-033 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.210E-025 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.94 (KowWin est) Log Kaw used: -30.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2713 Biowin2 (Non-Linear Model) : 0.0088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4168 (weeks-months) Biowin4 (Primary Survey Model) : 3.9534 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4163 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0334 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): 3.25E-015 Pa (2.44E-017 mm Hg) Log Koa (Koawin est ): 28.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.22E+008 Octanol/air (Koa) model: 8.04E+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 = 85.3599 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.504 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 : 3.11E+004 Log Koc: 4.493 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: -1.94 (estimated) Volatilization from Water: Henry LC: 8.57E-033 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.434E+029 hours (5.974E+027 days) Half-Life from Model Lake : 1.564E+030 hours (6.517E+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 1.39e-014 3.01 1000 Water 46.5 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 973 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight