N-{4-[(6-Amino-9H-purin-9-yl)methyl]phenyl}-2-bromoacetamide
c1cc(ccc1Cn2cnc3c2ncnc3N)NC(=O)CBr
InChI=1S/C14H13BrN6O/c15-5-11(22)20-10-3-1-9(2-4-10)6-21-8-19-12-13(16)17-7-18-14(12)21/h1-4,7-8H,5-6H2,(H,20,22)(H2,16,17,18)
MLENUZNNXIORHN-UHFFFAOYSA-N
CSID:167309, http://www.chemspider.com/Chemical-Structure.167309.html (accessed 14:17, Mar 28, 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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 600.52 (Adapted Stein & Brown method) Melting Pt (deg C): 259.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-013 (Modified Grain method) Subcooled liquid VP: 7.15E-011 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): 406.6 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2780.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Haloacetamides Benzyl Halides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.279E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -18.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5058 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2407 (months ) Biowin4 (Primary Survey Model) : 3.4590 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2537 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2045 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): 9.53E-009 Pa (7.15E-011 mm Hg) Log Koa (Koawin est ): 19.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 315 Octanol/air (Koa) model: 7.66E+006 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 = 216.2574 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.594 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 : 600 Log Koc: 2.778 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 = 0.305 (BCF = 2.02) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 1.6E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.955E+016 hours (2.898E+015 days) Half-Life from Model Lake : 7.587E+017 hours (3.161E+016 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 3.46e-009 1.19 1000 Water 38.5 1.44e+003 1000 Soil 61.4 2.88e+003 1000 Sediment 0.0902 1.3e+004 0 Persistence Time: 1.39e+003 hr
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