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2-(4-Isobutylphenyl)-4-quinolinecarbohydrazide
CC(C)Cc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)NN
InChI=1S/C20H21N3O/c1-13(2)11-14-7-9-15(10-8-14)19-12-17(20(24)23-21)16-5-3-4-6-18(16)22-19/h3-10,12-13H,11,21H2,1-2H3,(H,23,24)
VODWIAKQPAXIIL-UHFFFAOYSA-N
CSID:3704955, http://www.chemspider.com/Chemical-Structure.3704955.html (accessed 02:29, 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.09 (Adapted Stein & Brown method) Melting Pt (deg C): 230.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-011 (Modified Grain method) Subcooled liquid VP: 2.78E-009 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): 2.28 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1035.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.134E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -14.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.259 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6502 Biowin2 (Non-Linear Model) : 0.2789 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4185 (weeks-months) Biowin4 (Primary Survey Model) : 3.3184 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6427 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4696 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): 3.71E-007 Pa (2.78E-009 mm Hg) Log Koa (Koawin est ): 18.259 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.09 Octanol/air (Koa) model: 4.46E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.5069 E-12 cm3/molecule-sec Half-Life = 0.497 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.968 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.807E+005 Log Koc: 5.581 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 = 2.561 (BCF = 364.3) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 2.34E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.472E+012 hours (1.863E+011 days) Half-Life from Model Lake : 4.878E+013 hours (2.033E+012 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 8.09e-007 11.9 1000 Water 10.6 900 1000 Soil 85.1 1.8e+003 1000 Sediment 4.36 8.1e+003 0 Persistence Time: 1.93e+003 hr
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