Try beta.chemspider
2-(5-Oxo-3-phenyl-2,5-dihydro-1H-pyrazol-1-yl)-6-phenyl-4(1H)-pyrimidinone
c1ccc(cc1)c2cc(=O)nc([nH]2)n3c(=O)cc([nH]3)c4ccccc4
InChI=1S/C19H14N4O2/c24-17-11-15(13-7-3-1-4-8-13)20-19(21-17)23-18(25)12-16(22-23)14-9-5-2-6-10-14/h1-12,22H,(H,20,21,24)
BAHTWINWFXNTQL-UHFFFAOYSA-N
CSID:1219658, http://www.chemspider.com/Chemical-Structure.1219658.html (accessed 04:18, May 2, 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) = -0.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.51 (Adapted Stein & Brown method) Melting Pt (deg C): 278.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48E-015 (Modified Grain method) Subcooled liquid VP: 6E-012 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): 1282 log Kow used: -0.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 83763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.214E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.59 (KowWin est) Log Kaw used: -16.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.474 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8465 Biowin2 (Non-Linear Model) : 0.8717 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5132 (weeks-months) Biowin4 (Primary Survey Model) : 3.3809 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5491 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1711 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): 8E-010 Pa (6E-012 mm Hg) Log Koa (Koawin est ): 15.474 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.75E+003 Octanol/air (Koa) model: 731 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 = 181.1643 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.708 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec Half-Life = 0.273 Days (at 7E11 mol/cm3) Half-Life = 6.549 Hrs 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 : 6.371E+005 Log Koc: 5.804 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 = 0.500 (BCF = 3.162) log Kow used: -0.59 (estimated) Volatilization from Water: Henry LC: 2.11E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.043E+014 hours (2.101E+013 days) Half-Life from Model Lake : 5.502E+015 hours (2.292E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 8.68e-006 1.16 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 975 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight