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- Double-bond stereo
2-{(E)-2-[5-(2-Nitrophenyl)-2-furyl]vinyl}-8-quinolinol
c1ccc(c(c1)c2ccc(o2)/C=C/c3ccc4cccc(c4n3)O)[N+](=O)[O-]
InChI=1S/C21H14N2O4/c24-19-7-3-4-14-8-9-15(22-21(14)19)10-11-16-12-13-20(27-16)17-5-1-2-6-18(17)23(25)26/h1-13,24H/b11-10+
QWKDHYHMDFZHOP-ZHACJKMWSA-N
CSID:4664982, http://www.chemspider.com/Chemical-Structure.4664982.html (accessed 05:33, Jun 1, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.37 (Adapted Stein & Brown method) Melting Pt (deg C): 232.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-012 (Modified Grain method) Subcooled liquid VP: 2.41E-010 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): 0.3449 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.019455 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.97E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.928E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -13.692 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.832 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3877 Biowin2 (Non-Linear Model) : 0.0246 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2940 (weeks-months) Biowin4 (Primary Survey Model) : 3.2620 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3746 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4940 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): 3.21E-008 Pa (2.41E-010 mm Hg) Log Koa (Koawin est ): 18.832 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 93.4 Octanol/air (Koa) model: 1.67E+006 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 = 143.1100 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 150.7100 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.852 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! 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 : 9.22E+006 Log Koc: 6.965 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 = 3.262 (BCF = 1827) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 4.97E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.23E+012 hours (9.292E+010 days) Half-Life from Model Lake : 2.433E+013 hours (1.014E+012 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 1.63e-005 0.985 1000 Water 7.42 900 1000 Soil 69.6 1.8e+003 1000 Sediment 22.9 8.1e+003 0 Persistence Time: 2.36e+003 hr
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