2-Amino-1-(5-methyl-4-phenyl-1H-pyrazol-3-yl)-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
Cc1c(c(n[nH]1)N2C3=C(C(C(=C2N)C#N)c4ccccc4)C(=O)CCC3)c5ccccc5
InChI=1S/C26H23N5O/c1-16-22(17-9-4-2-5-10-17)26(30-29-16)31-20-13-8-14-21(32)24(20)23(19(15-27)25(31)28)18-11-6-3-7-12-18/h2-7,9-12,23H,8,13-14,28H2,1H3,(H,29,30)
BGUWQTPVSCCPGJ-UHFFFAOYSA-N
CSID:4079326, http://www.chemspider.com/Chemical-Structure.4079326.html (accessed 02:48, Apr 20, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.70 (Adapted Stein & Brown method) Melting Pt (deg C): 291.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-015 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 10.93 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.1 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 : 5.91E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.343E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -14.617 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.197 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1748 Biowin2 (Non-Linear Model) : 0.9923 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8268 (months ) Biowin4 (Primary Survey Model) : 2.7802 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2309 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7845 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): 1.52E-010 Pa (1.14E-012 mm Hg) Log Koa (Koawin est ): 18.197 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E+004 Octanol/air (Koa) model: 3.86E+005 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 = 139.3161 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.921 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.450625 E-17 cm3/molecule-sec Half-Life = 0.154 Days (at 7E11 mol/cm3) Half-Life = 3.691 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 : 6.929E+004 Log Koc: 4.841 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 = 2.056 (BCF = 113.8) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 5.91E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.034E+013 hours (8.475E+011 days) Half-Life from Model Lake : 2.219E+014 hours (9.245E+012 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 0.000466 1.23 1000 Water 9.13 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.962 1.3e+004 0 Persistence Time: 2.82e+003 hr
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