2-(1,3-Dihydro-2H-benzimidazol-2-ylidene)-1,3-diphenyl-1,3-propanedione
c1ccc(cc1)C(=O)C(=C2Nc3ccccc3N2)C(=O)c4ccccc4
InChI=1S/C22H16N2O2/c25-20(15-9-3-1-4-10-15)19(21(26)16-11-5-2-6-12-16)22-23-17-13-7-8-14-18(17)24-22/h1-14,23-24H
KYJRQXWCAVVIJS-UHFFFAOYSA-N
CSID:4546233, http://www.chemspider.com/Chemical-Structure.4546233.html (accessed 13:21, Apr 18, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 510.90 (Adapted Stein & Brown method) Melting Pt (deg C): 217.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-010 (Modified Grain method) Subcooled liquid VP: 1.45E-008 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): 10.33 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.05 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.76E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.550E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -12.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3878 Biowin2 (Non-Linear Model) : 0.0499 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1761 (months ) Biowin4 (Primary Survey Model) : 3.1052 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2654 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4030 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): 1.93E-006 Pa (1.45E-008 mm Hg) Log Koa (Koawin est ): 15.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55 Octanol/air (Koa) model: 1.43E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.982 Mackay model : 0.992 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.2935 E-12 cm3/molecule-sec Half-Life = 0.137 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.639 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7502 Log Koc: 3.875 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 = 1.017 (BCF = 10.4) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 8.76E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.233E+011 hours (5.138E+009 days) Half-Life from Model Lake : 1.345E+012 hours (5.605E+010 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 3.79e-006 3.21 1000 Water 9.59 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.525 1.3e+004 0 Persistence Time: 2.79e+003 hr
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