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N-(2-Chlorophenyl)-2-(2,6-difluorophenoxy)-9-isopropyl-9H-purin-8-amine
CC(C)n1c2c(cnc(n2)Oc3c(cccc3F)F)nc1Nc4ccccc4Cl
InChI=1S/C20H16ClF2N5O/c1-11(2)28-18-16(26-19(28)25-15-9-4-3-6-12(15)21)10-24-20(27-18)29-17-13(22)7-5-8-14(17)23/h3-11H,1-2H3,(H,25,26)
NTGXOCZNVGWEBJ-UHFFFAOYSA-N
CSID:13171780, http://www.chemspider.com/Chemical-Structure.13171780.html (accessed 00:51, May 21, 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) = 4.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.34 (Adapted Stein & Brown method) Melting Pt (deg C): 235.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-012 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 0.3452 log Kow used: 4.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7881 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.381E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.51 (KowWin est) Log Kaw used: -10.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.432 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.3547 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0667 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0781 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4306 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7544 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): 2.15E-007 Pa (1.61E-009 mm Hg) Log Koa (Koawin est ): 15.432 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14 Octanol/air (Koa) model: 664 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.1237 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 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 : 4.82E+004 Log Koc: 4.683 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 = 2.771 (BCF = 590.1) log Kow used: 4.51 (estimated) Volatilization from Water: Henry LC: 2.93E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.075E+009 hours (1.698E+008 days) Half-Life from Model Lake : 4.445E+010 hours (1.852E+009 days) Removal In Wastewater Treatment: Total removal: 56.55 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.03 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 0.000385 1.03 1000 Water 3.65 4.32e+003 1000 Soil 90.7 8.64e+003 1000 Sediment 5.69 3.89e+004 0 Persistence Time: 8.35e+003 hr
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