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2-(2,5-Dimethoxyphenyl)-N'-(3-phenyl-2-propen-1-ylidene)-4-quinolinecarbohydrazide
COC1=CC(C2C=C(C(=O)NN=CC=CC3C=CC=CC=3)C3C=CC=CC=3N=2)=C(C=C1)OC
InChI=1S/C27H23N3O3/c1-32-20-14-15-26(33-2)23(17-20)25-18-22(21-12-6-7-13-24(21)29-25)27(31)30-28-16-8-11-19-9-4-3-5-10-19/h3-18H,1-2H3,(H,30,31)
BAUMZUOWHQJIGG-UHFFFAOYSA-N
CSID:5247996, http://www.chemspider.com/Chemical-Structure.5247996.html (accessed 06:07, Jun 6, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.54 (Adapted Stein & Brown method) Melting Pt (deg C): 285.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-015 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 0.02813 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.092603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.835E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -15.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.929 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9312 Biowin2 (Non-Linear Model) : 0.9566 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1381 (months ) Biowin4 (Primary Survey Model) : 3.3757 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1296 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3023 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): 3.4E-010 Pa (2.55E-012 mm Hg) Log Koa (Koawin est ): 20.929 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.82E+003 Octanol/air (Koa) model: 2.08E+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 = 107.6575 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 115.2575 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.192 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.114 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 5.568E+006 Log Koc: 6.746 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 = 3.630 (BCF = 4269) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 1.2E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.021E+014 hours (4.252E+012 days) Half-Life from Model Lake : 1.113E+015 hours (4.639E+013 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 2.6e-005 1.5 1000 Water 3.58 1.44e+003 1000 Soil 58.1 2.88e+003 1000 Sediment 38.3 1.3e+004 0 Persistence Time: 4.52e+003 hr
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