Try beta.chemspider
8-(1-{[5-(4-Chlorophenyl)-1,2-oxazol-3-yl]methyl}-1H-pyrazol-4-yl)-3-ethyl-1-propyl-3,7-dihydro-1H-purine-2,6-dione
CCCN1C(=O)C2=C(N=C(N2)C3=CN(N=C3)CC4=NOC(=C4)C5=CC=C(C=C5)Cl)N(C1=O)CC
InChI=1S/C23H22ClN7O3/c1-3-9-31-22(32)19-21(30(4-2)23(31)33)27-20(26-19)15-11-25-29(12-15)13-17-10-18(34-28-17)14-5-7-16(24)8-6-14/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,26,27)
PSHSAHVUUAGSSH-UHFFFAOYSA-N
CSID:9595112, http://www.chemspider.com/Chemical-Structure.9595112.html (accessed 07:30, May 29, 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) = 3.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 785.80 (Adapted Stein & Brown method) Melting Pt (deg C): 346.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-019 (Modified Grain method) Subcooled liquid VP: 7.99E-016 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): 0.5584 log Kow used: 3.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.066397 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.964E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.80 (KowWin est) Log Kaw used: -17.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3371 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9342 (months ) Biowin4 (Primary Survey Model) : 2.9914 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5556 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3227 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): 1.07E-013 Pa (7.99E-016 mm Hg) Log Koa (Koawin est ): 20.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82E+007 Octanol/air (Koa) model: 1.78E+008 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 = 140.4295 E-12 cm3/molecule-sec Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.914 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 : 2.029E+004 Log Koc: 4.307 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 = 2.224 (BCF = 167.4) log Kow used: 3.80 (estimated) Volatilization from Water: Henry LC: 2.13E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.015E+015 hours (2.506E+014 days) Half-Life from Model Lake : 6.562E+016 hours (2.734E+015 days) Removal In Wastewater Treatment: Total removal: 21.84 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.58 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 0.00323 1.83 1000 Water 9.06 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 1.66 1.3e+004 0 Persistence Time: 2.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight