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5-[(1,3-Diphenyl-1H-pyrazol-4-yl)methylene]-2,4,6(1H,3H,5H)-pyrimidinetrione
c1ccc(cc1)c2c(cn(n2)c3ccccc3)C=C4C(=O)NC(=O)NC4=O
InChI=1S/C20H14N4O3/c25-18-16(19(26)22-20(27)21-18)11-14-12-24(15-9-5-2-6-10-15)23-17(14)13-7-3-1-4-8-13/h1-12H,(H2,21,22,25,26,27)
WOGISSLYRYBUMU-UHFFFAOYSA-N
CSID:1669972, http://www.chemspider.com/Chemical-Structure.1669972.html (accessed 02:23, Jul 4, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 753.79 (Adapted Stein & Brown method) Melting Pt (deg C): 331.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-018 (Modified Grain method) Subcooled liquid VP: 5.93E-015 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): 50.67 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.30E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.880E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -19.870 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.250 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8331 Biowin2 (Non-Linear Model) : 0.8203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4513 (weeks-months) Biowin4 (Primary Survey Model) : 3.3405 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2574 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1492 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): 7.91E-013 Pa (5.93E-015 mm Hg) Log Koa (Koawin est ): 22.250 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.79E+006 Octanol/air (Koa) model: 4.37E+009 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 = 43.5992 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.944 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.221E+004 Log Koc: 4.087 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 = 1.136 (BCF = 13.69) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 3.3E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.359E+018 hours (1.399E+017 days) Half-Life from Model Lake : 3.664E+019 hours (1.527E+018 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 1.17e-006 4.06 1000 Water 17.3 900 1000 Soil 82.6 1.8e+003 1000 Sediment 0.115 8.1e+003 0 Persistence Time: 1.6e+003 hr
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