Try beta.chemspider
1-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
Cc1c(c(=O)n(n1C)c2ccccc2)n3cc(cc(c3=O)C#N)C(=O)c4cc(ccc4O)OC
InChI=1S/C25H20N4O5/c1-15-22(25(33)29(27(15)2)18-7-5-4-6-8-18)28-14-17(11-16(13-26)24(28)32)23(31)20-12-19(34-3)9-10-21(20)30/h4-12,14,30H,1-3H3
NLIBXBYVZQYWFF-UHFFFAOYSA-N
CSID:2271126, http://www.chemspider.com/Chemical-Structure.2271126.html (accessed 23:07, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 710.83 (Adapted Stein & Brown method) Melting Pt (deg C): 311.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.33E-018 (Modified Grain method) Subcooled liquid VP: 3.79E-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): 9.616 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Allylic/Vinyl Nitriles Phenols Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.455E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -18.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4300 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0517 (months ) Biowin4 (Primary Survey Model) : 3.4289 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0090 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7960 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): 5.05E-013 Pa (3.79E-015 mm Hg) Log Koa (Koawin est ): 20.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94E+006 Octanol/air (Koa) model: 2.17E+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 = 72.9842 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.759 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.178000 E-17 cm3/molecule-sec Half-Life = 0.973 Days (at 7E11 mol/cm3) Half-Life = 23.348 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 5874 Log Koc: 3.769 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 = 0.682 (BCF = 4.808) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 2.15E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.818E+016 hours (2.424E+015 days) Half-Life from Model Lake : 6.347E+017 hours (2.645E+016 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 6.38e-005 3.06 1000 Water 11.3 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.219 1.3e+004 0 Persistence Time: 2.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight