Try beta.chemspider
7-(2-Chlorobenzyl)-3-methyl-8-(3,4,5-trimethyl-1H-pyrazol-1-yl)-3,7-dihydro-1H-purine-2,6-dione
Cc1c(nn(c1C)c2nc3c(n2Cc4ccccc4Cl)c(=O)[nH]c(=O)n3C)C
InChI=1S/C19H19ClN6O2/c1-10-11(2)23-26(12(10)3)18-21-16-15(17(27)22-19(28)24(16)4)25(18)9-13-7-5-6-8-14(13)20/h5-8H,9H2,1-4H3,(H,22,27,28)
XZAKQXVSPRPVNE-UHFFFAOYSA-N
CSID:20769734, http://www.chemspider.com/Chemical-Structure.20769734.html (accessed 11:36, Apr 25, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.45 (Adapted Stein & Brown method) Melting Pt (deg C): 309.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.31E-017 (Modified Grain method) Subcooled liquid VP: 9.91E-014 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): 6.12 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.99294 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.411E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -15.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5393 Biowin2 (Non-Linear Model) : 0.0502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8866 (months ) Biowin4 (Primary Survey Model) : 2.9014 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3663 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1501 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): 1.32E-011 Pa (9.91E-014 mm Hg) Log Koa (Koawin est ): 19.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.27E+005 Octanol/air (Koa) model: 2.72E+006 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 = 76.5707 E-12 cm3/molecule-sec Half-Life = 0.140 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.676 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 : 545.5 Log Koc: 2.737 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 = 1.740 (BCF = 54.98) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 3.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.587E+014 hours (1.494E+013 days) Half-Life from Model Lake : 3.913E+015 hours (1.63E+014 days) Removal In Wastewater Treatment: Total removal: 7.42 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.29 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 0.00035 3.35 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.379 1.3e+004 0 Persistence Time: 2.74e+003 hr
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