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- Double-bond stereo
9-(3-methoxyphenyl)-N-[(E)-4-pyridylmethyleneamino]purin-6-amine
COC1=CC=CC(=C1)N2C=NC3=C(N=CN=C32)N/N=C/C4=CC=NC=C4
InChI=1S/C18H15N7O/c1-26-15-4-2-3-14(9-15)25-12-22-16-17(20-11-21-18(16)25)24-23-10-13-5-7-19-8-6-13/h2-12H,1H3,(H,20,21,24)/b23-10+
VARGUUBRJVQGHK-AUEPDCJTSA-N
CSID:7879034, http://www.chemspider.com/Chemical-Structure.7879034.html (accessed 12:03, May 23, 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.66 (Adapted Stein & Brown method) Melting Pt (deg C): 240.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-012 (Modified Grain method) Subcooled liquid VP: 8.22E-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): 1.687e+004 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 617.64 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.26E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.034E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -18.759 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.809 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5605 Biowin2 (Non-Linear Model) : 0.2166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1637 (months ) Biowin4 (Primary Survey Model) : 3.4078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0808 Biowin6 (MITI Non-Linear Model): 0.0061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6544 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): 1.1E-007 Pa (8.22E-010 mm Hg) Log Koa (Koawin est ): 19.809 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.4 Octanol/air (Koa) model: 1.58E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.0051 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.614E+004 Log Koc: 4.882 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 = 0.105 (BCF = 1.274) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 4.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.554E+017 hours (1.064E+016 days) Half-Life from Model Lake : 2.786E+018 hours (1.161E+017 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 7.75e-011 1.07 1000 Water 42.6 1.44e+003 1000 Soil 57.3 2.88e+003 1000 Sediment 0.0922 1.3e+004 0 Persistence Time: 1.3e+003 hr
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