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N'-(4-Biphenylylcarbonyl)-2-(2-thienyl)-4-quinolinecarbohydrazide
c1ccc(cc1)c2ccc(cc2)C(=O)NNC(=O)c3cc(nc4c3cccc4)c5cccs5
InChI=1S/C27H19N3O2S/c31-26(20-14-12-19(13-15-20)18-7-2-1-3-8-18)29-30-27(32)22-17-24(25-11-6-16-33-25)28-23-10-5-4-9-21(22)23/h1-17H,(H,29,31)(H,30,32)
ABDMBWMQRIXRGR-UHFFFAOYSA-N
CSID:1580323, http://www.chemspider.com/Chemical-Structure.1580323.html (accessed 01:34, Jul 8, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 764.86 (Adapted Stein & Brown method) Melting Pt (deg C): 336.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.68E-019 (Modified Grain method) Subcooled liquid VP: 2.97E-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): 0.01974 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.601E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -15.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.523 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6616 Biowin2 (Non-Linear Model) : 0.1714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2278 (months ) Biowin4 (Primary Survey Model) : 3.2041 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8585 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5680 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): 3.96E-013 Pa (2.97E-015 mm Hg) Log Koa (Koawin est ): 21.523 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.58E+006 Octanol/air (Koa) model: 8.18E+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 = 42.0416 E-12 cm3/molecule-sec Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.053 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 6.762E+006 Log Koc: 6.830 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 = 3.701 (BCF = 5020) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 3.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.224E+014 hours (1.343E+013 days) Half-Life from Model Lake : 3.517E+015 hours (1.466E+014 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.00831 6.11 1000 Water 3.31 1.44e+003 1000 Soil 54.4 2.88e+003 1000 Sediment 42.3 1.3e+004 0 Persistence Time: 4.52e+003 hr
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