6-{5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl}-5-hexynoic acid
COc1cc(cc(c1OC)C#CCCCC(=O)O)Cc2cnc(nc2N)N
InChI=1S/C19H22N4O4/c1-26-15-10-12(9-14-11-22-19(21)23-18(14)20)8-13(17(15)27-2)6-4-3-5-7-16(24)25/h8,10-11H,3,5,7,9H2,1-2H3,(H,24,25)(H4,20,21,22,23)
JAGSWKLZBKKKJP-UHFFFAOYSA-N
CSID:4436290, http://www.chemspider.com/Chemical-Structure.4436290.html (accessed 06:35, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.44 (Adapted Stein & Brown method) Melting Pt (deg C): 247.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-012 (Modified Grain method) Subcooled liquid VP: 3.41E-010 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): 268.5 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.256 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 : 7.77E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.378E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -16.498 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.408 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4949 Biowin2 (Non-Linear Model) : 0.4138 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2842 (weeks-months) Biowin4 (Primary Survey Model) : 3.5678 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0156 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3340 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): 4.55E-008 Pa (3.41E-010 mm Hg) Log Koa (Koawin est ): 18.408 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 66 Octanol/air (Koa) model: 6.28E+005 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 = 57.8028 E-12 cm3/molecule-sec Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.221 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 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 : 529.6 Log Koc: 2.724 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: 1.91 (estimated) Volatilization from Water: Henry LC: 7.77E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.45E+015 hours (6.043E+013 days) Half-Life from Model Lake : 1.582E+016 hours (6.592E+014 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 3.35e-008 4.41 1000 Water 24.7 900 1000 Soil 75.2 1.8e+003 1000 Sediment 0.0863 8.1e+003 0 Persistence Time: 1.38e+003 hr
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