Try beta.chemspider
4-(1,3-Diphenyl-1H-pyrazol-4-yl)-2-methyl-5-oxo-4,5-dihydro-1H-indeno[1,2-b]pyridine-3-carbonitrile
CC1=C(C(C2=C(N1)c3ccccc3C2=O)c4cn(nc4c5ccccc5)c6ccccc6)C#N
InChI=1S/C29H20N4O/c1-18-23(16-30)25(26-28(31-18)21-14-8-9-15-22(21)29(26)34)24-17-33(20-12-6-3-7-13-20)32-27(24)19-10-4-2-5-11-19/h2-15,17,25,31H,1H3
ODLKDYPWUMAXFB-UHFFFAOYSA-N
CSID:2591990, http://www.chemspider.com/Chemical-Structure.2591990.html (accessed 05:26, Jul 9, 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) = 4.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 666.08 (Adapted Stein & Brown method) Melting Pt (deg C): 290.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-015 (Modified Grain method) Subcooled liquid VP: 1.34E-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): 1.402 log Kow used: 4.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25044 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.284E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.48 (KowWin est) Log Kaw used: -17.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.286 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3163 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1145 (months ) Biowin4 (Primary Survey Model) : 3.1093 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2618 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5345 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): 1.79E-010 Pa (1.34E-012 mm Hg) Log Koa (Koawin est ): 22.286 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E+004 Octanol/air (Koa) model: 4.74E+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 = 168.1976 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.763 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.019687 E-17 cm3/molecule-sec Half-Life = 0.082 Days (at 7E11 mol/cm3) Half-Life = 1.962 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 : 1.336E+006 Log Koc: 6.126 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 = 1.913 (BCF = 81.77) log Kow used: 4.48 (estimated) Volatilization from Water: Henry LC: 3.82E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.217E+016 hours (1.34E+015 days) Half-Life from Model Lake : 3.509E+017 hours (1.462E+016 days) Removal In Wastewater Treatment: Total removal: 54.97 percent Total biodegradation: 0.51 percent Total sludge adsorption: 54.46 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 2.39e-007 0.858 1000 Water 7.72 1.44e+003 1000 Soil 85 2.88e+003 1000 Sediment 7.28 1.3e+004 0 Persistence Time: 3.08e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight