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N-(2-Chloro-5-nitrobenzyl)-9-(tetrahydro-2H-pyran-2-yl)-9H-purin-6-amine
c1cc(c(cc1[N+](=O)[O-])CNc2c3c(ncn2)n(cn3)C4CCCCO4)Cl
InChI=1S/C17H17ClN6O3/c18-13-5-4-12(24(25)26)7-11(13)8-19-16-15-17(21-9-20-16)23(10-22-15)14-3-1-2-6-27-14/h4-5,7,9-10,14H,1-3,6,8H2,(H,19,20,21)
HWSODBLPHNBIID-UHFFFAOYSA-N
CSID:252642, http://www.chemspider.com/Chemical-Structure.252642.html (accessed 01:56, Apr 26, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.87 (Adapted Stein & Brown method) Melting Pt (deg C): 247.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-012 (Modified Grain method) Subcooled liquid VP: 3.32E-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): 2.18 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2397.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.980E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -16.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5061 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8201 (months ) Biowin4 (Primary Survey Model) : 2.8949 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.7055 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2404 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): 4.43E-008 Pa (3.32E-010 mm Hg) Log Koa (Koawin est ): 19.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67.8 Octanol/air (Koa) model: 1.04E+007 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 = 237.3056 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 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 : 4520 Log Koc: 3.655 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 = 1.849 (BCF = 70.58) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 1.18E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.784E+014 hours (4.077E+013 days) Half-Life from Model Lake : 1.067E+016 hours (4.447E+014 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 2.58e-008 1.08 1000 Water 9.61 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.513 1.3e+004 0 Persistence Time: 2.79e+003 hr
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