Try beta.chemspider
2-{[3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-5,5-dimethyl-1,3-cyclohexanedione
CC1(CC(=O)C(=Cc2cn(nc2c3ccc(cc3)OC)c4ccccc4)C(=O)C1)C
InChI=1S/C25H24N2O3/c1-25(2)14-22(28)21(23(29)15-25)13-18-16-27(19-7-5-4-6-8-19)26-24(18)17-9-11-20(30-3)12-10-17/h4-13,16H,14-15H2,1-3H3
DIRJVRPCQAPXOD-UHFFFAOYSA-N
CSID:1257565, http://www.chemspider.com/Chemical-Structure.1257565.html (accessed 02:47, Apr 27, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 566.21 (Adapted Stein & Brown method) Melting Pt (deg C): 243.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-012 (Modified Grain method) Subcooled liquid VP: 5.57E-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): 0.4161 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.021528 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.78E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.027E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -15.627 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6466 Biowin2 (Non-Linear Model) : 0.2210 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0210 (months ) Biowin4 (Primary Survey Model) : 3.1541 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1481 Biowin6 (MITI Non-Linear Model): 0.0201 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3923 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): 7.43E-008 Pa (5.57E-010 mm Hg) Log Koa (Koawin est ): 20.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 40.4 Octanol/air (Koa) model: 3.44E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.2054 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.105 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 : 1.429E+004 Log Koc: 4.155 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 = 2.784 (BCF = 607.8) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 5.78E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.027E+014 hours (8.446E+012 days) Half-Life from Model Lake : 2.211E+015 hours (9.214E+013 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 6.6e-008 1.89 1000 Water 7.63 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 7.89 1.3e+004 0 Persistence Time: 3.1e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight