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2-[(1-Phenyl-1H-pyrrol-2-yl)methylene]-1H-indene-1,3(2H)-dione
c1ccc(cc1)n2cccc2C=C3C(=O)c4ccccc4C3=O
InChI=1S/C20H13NO2/c22-19-16-10-4-5-11-17(16)20(23)18(19)13-15-9-6-12-21(15)14-7-2-1-3-8-14/h1-13H
GOMJZFRPZZCHDO-UHFFFAOYSA-N
CSID:627765, http://www.chemspider.com/Chemical-Structure.627765.html (accessed 19:37, Apr 26, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.31 (Adapted Stein & Brown method) Melting Pt (deg C): 199.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-009 (Modified Grain method) Subcooled liquid VP: 1.45E-007 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): 4.105 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.33513 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.024E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -13.656 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.726 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7468 Biowin2 (Non-Linear Model) : 0.4137 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5147 (weeks-months) Biowin4 (Primary Survey Model) : 3.3763 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1619 Biowin6 (MITI Non-Linear Model): 0.0484 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9482 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-005 Pa (1.45E-007 mm Hg) Log Koa (Koawin est ): 17.726 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.155 Octanol/air (Koa) model: 1.31E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.849 Mackay model : 0.925 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.1990 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.086 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.887 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.294E+004 Log Koc: 4.112 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 = 1.597 (BCF = 39.58) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 5.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.876E+012 hours (7.816E+010 days) Half-Life from Model Lake : 2.046E+013 hours (8.527E+011 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 3.52e-008 1.86 1000 Water 10.8 900 1000 Soil 86.1 1.8e+003 1000 Sediment 3.01 8.1e+003 0 Persistence Time: 1.9e+003 hr
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