Try beta.chemspider
6-[4-(2,5-Dimethylphenyl)-1-piperazinyl]-7H-purine
Cc1ccc(c(c1)N2CCN(CC2)c3c4c(nc[nH]4)ncn3)C
InChI=1S/C17H20N6/c1-12-3-4-13(2)14(9-12)22-5-7-23(8-6-22)17-15-16(19-10-18-15)20-11-21-17/h3-4,9-11H,5-8H2,1-2H3,(H,18,19,20,21)
SSXSBIJYAWHOSQ-UHFFFAOYSA-N
CSID:1612528, http://www.chemspider.com/Chemical-Structure.1612528.html (accessed 15:25, May 11, 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) = 3.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.95 (Adapted Stein & Brown method) Melting Pt (deg C): 228.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-011 (Modified Grain method) Subcooled liquid VP: 3.76E-009 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): 21.1 log Kow used: 3.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3853.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.731E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.18 (KowWin est) Log Kaw used: -12.970 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2995 Biowin2 (Non-Linear Model) : 0.0094 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8584 (months ) Biowin4 (Primary Survey Model) : 2.6897 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1721 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0144 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): 5.01E-007 Pa (3.76E-009 mm Hg) Log Koa (Koawin est ): 16.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.98 Octanol/air (Koa) model: 3.47E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 443.0081 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.384 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2430 Log Koc: 3.386 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 = 1.749 (BCF = 56.06) log Kow used: 3.18 (estimated) Volatilization from Water: Henry LC: 2.62E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.924E+011 hours (1.635E+010 days) Half-Life from Model Lake : 4.281E+012 hours (1.784E+011 days) Removal In Wastewater Treatment: Total removal: 7.55 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.41 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 4.64e-006 0.579 1000 Water 9.99 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.386 1.3e+004 0 Persistence Time: 2.75e+003 hr
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