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6-(Cyclohexylmethoxy)-N-phenyl-3H-purin-2-amine
c1ccc(cc1)Nc2nc3c(c(n2)OCC4CCCCC4)nc[nH]3
InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
XWWRLKIBRPJQJX-UHFFFAOYSA-N
CSID:1485, http://www.chemspider.com/Chemical-Structure.1485.html (accessed 21:16, Apr 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) = 4.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.82 (Adapted Stein & Brown method) Melting Pt (deg C): 235.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.42E-012 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 0.9877 log Kow used: 4.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.4387 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.628E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (KowWin est) Log Kaw used: -8.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6198 Biowin2 (Non-Linear Model) : 0.6357 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3134 (weeks-months) Biowin4 (Primary Survey Model) : 3.3548 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0026 Biowin6 (MITI Non-Linear Model): 0.0109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1527 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): 2.08E-007 Pa (1.56E-009 mm Hg) Log Koa (Koawin est ): 12.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.4 Octanol/air (Koa) model: 1.43 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 370.9004 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.763 Min 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 : 3902 Log Koc: 3.591 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 = 2.868 (BCF = 737.2) log Kow used: 4.63 (estimated) Volatilization from Water: Henry LC: 1.79E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.882E+006 hours (2.451E+005 days) Half-Life from Model Lake : 6.417E+007 hours (2.674E+006 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 0.0251 0.692 1000 Water 14.2 900 1000 Soil 71.4 1.8e+003 1000 Sediment 14.3 8.1e+003 0 Persistence Time: 1.26e+003 hr
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