9-Cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile
C1CCC(C1)N2C=NC3=C(N=C(N=C32)C#N)NC4=CC=CC=C4OCCCN5C=CN=C5
InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
JJNKDTWKWYLERH-UHFFFAOYSA-N
CSID:9639366, http://www.chemspider.com/Chemical-Structure.9639366.html (accessed 20:10, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.04 (Adapted Stein & Brown method) Melting Pt (deg C): 281.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.29E-015 (Modified Grain method) Subcooled liquid VP: 4.29E-012 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): 0.05389 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.581E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -16.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7487 Biowin2 (Non-Linear Model) : 0.8709 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9768 (months ) Biowin4 (Primary Survey Model) : 3.1331 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1481 Biowin6 (MITI Non-Linear Model): 0.0016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3898 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): 5.72E-010 Pa (4.29E-012 mm Hg) Log Koa (Koawin est ): 21.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.24E+003 Octanol/air (Koa) model: 5.43E+008 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 = 241.1784 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 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 : 9874 Log Koc: 3.995 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 = 3.188 (BCF = 1541) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 1.24E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.774E+014 hours (4.072E+013 days) Half-Life from Model Lake : 1.066E+016 hours (4.443E+014 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 1.98e-006 1.06 1000 Water 5.96 1.44e+003 1000 Soil 73.8 2.88e+003 1000 Sediment 20.3 1.3e+004 0 Persistence Time: 3.56e+003 hr
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