Try beta.chemspider
3-[3-(1H-Benzimidazol-2-yl)acryloyl]-6-chloro-4-phenyl-2(1H)-quinolinone
c1ccc(cc1)c2c3cc(ccc3[nH]c(=O)c2C(=O)C=Cc4[nH]c5ccccc5n4)Cl
InChI=1S/C25H16ClN3O2/c26-16-10-11-18-17(14-16)23(15-6-2-1-3-7-15)24(25(31)29-18)21(30)12-13-22-27-19-8-4-5-9-20(19)28-22/h1-14H,(H,27,28)(H,29,31)
SBOKKVUBLNZTCT-UHFFFAOYSA-N
CSID:2509069, http://www.chemspider.com/Chemical-Structure.2509069.html (accessed 04:09, Jun 5, 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) = 4.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 720.92 (Adapted Stein & Brown method) Melting Pt (deg C): 315.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.46E-017 (Modified Grain method) Subcooled liquid VP: 4.58E-014 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): 0.2169 log Kow used: 4.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33084 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Acrylamides Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.355E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.67 (KowWin est) Log Kaw used: -17.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.760 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7785 Biowin2 (Non-Linear Model) : 0.2986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0302 (months ) Biowin4 (Primary Survey Model) : 3.3208 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2045 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1466 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): 6.11E-012 Pa (4.58E-014 mm Hg) Log Koa (Koawin est ): 21.760 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.91E+005 Octanol/air (Koa) model: 1.41E+009 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 = 105.5449 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 108.2049 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.216 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.186 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 10.885831 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 11.935831 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.527 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.304 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 : 1.931E+005 Log Koc: 5.286 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 = 2.896 (BCF = 787.6) log Kow used: 4.67 (estimated) Volatilization from Water: Henry LC: 1.99E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.072E+015 hours (2.53E+014 days) Half-Life from Model Lake : 6.624E+016 hours (2.76E+015 days) Removal In Wastewater Treatment: Total removal: 64.58 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.99 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 4.13e-005 1.24 1000 Water 7.26 1.44e+003 1000 Soil 82.1 2.88e+003 1000 Sediment 10.6 1.3e+004 0 Persistence Time: 3.19e+003 hr
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