Try beta.chemspider
- 1 of 1 defined stereocentres
N-(4-{[3-(2,4-Diamino-6-oxo-1,6-dihydro-5-pyrimidinyl)propyl]amino}benzoyl)-L-glutamic acid
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCCCc2c([nH]c(nc2=O)N)N
InChI=1S/C19H24N6O6/c20-15-12(17(29)25-19(21)24-15)2-1-9-22-11-5-3-10(4-6-11)16(28)23-13(18(30)31)7-8-14(26)27/h3-6,13,22H,1-2,7-9H2,(H,23,28)(H,26,27)(H,30,31)(H5,20,21,24,25,29)/t13-/m0/s1
CPVRCGLCOADOPV-ZDUSSCGKSA-N
CSID:143872, http://www.chemspider.com/Chemical-Structure.143872.html (accessed 15:08, May 21, 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) = -2.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 863.80 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-021 (Modified Grain method) Subcooled liquid VP: 5.72E-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): 8111 log Kow used: -2.27 (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 : 1.81E-030 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.857E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.27 (KowWin est) Log Kaw used: -28.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.861 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8173 Biowin2 (Non-Linear Model) : 0.5121 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8080 (weeks ) Biowin4 (Primary Survey Model) : 4.1353 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0195 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1236 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): 7.63E-016 Pa (5.72E-018 mm Hg) Log Koa (Koawin est ): 25.861 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+009 Octanol/air (Koa) model: 1.78E+013 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 = 187.1447 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.686 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 8891 Log Koc: 3.949 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: -2.27 (estimated) Volatilization from Water: Henry LC: 1.81E-030 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.727E+026 hours (2.803E+025 days) Half-Life from Model Lake : 7.338E+027 hours (3.058E+026 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 2.1e-011 1.3 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight