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3-(4-Chlorophenyl)-1-(3,4-dichlorophenyl)-1H-pyrrole-2,5-dione
c1cc(ccc1C2=CC(=O)N(C2=O)c3ccc(c(c3)Cl)Cl)Cl
InChI=1S/C16H8Cl3NO2/c17-10-3-1-9(2-4-10)12-8-15(21)20(16(12)22)11-5-6-13(18)14(19)7-11/h1-8H
YVZLIICJQUFRHL-UHFFFAOYSA-N
CSID:890237, http://www.chemspider.com/Chemical-Structure.890237.html (accessed 04:14, Jul 8, 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.35 (Adapted Stein & Brown method) Melting Pt (deg C): 224.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-011 (Modified Grain method) Subcooled liquid VP: 5.88E-009 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): 0.7294 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22015 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.94E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.697E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -7.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0324 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8002 (months ) Biowin4 (Primary Survey Model) : 2.8430 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2546 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1123 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): 7.84E-007 Pa (5.88E-009 mm Hg) Log Koa (Koawin est ): 12.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83 Octanol/air (Koa) model: 0.385 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.969 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4850 E-12 cm3/molecule-sec Half-Life = 0.738 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.861 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 Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6176 Log Koc: 3.791 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 = 2.828 (BCF = 673.7) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 5.94E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.851E+006 hours (7.712E+004 days) Half-Life from Model Lake : 2.019E+007 hours (8.413E+005 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 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 0.098 7.53 1000 Water 9.73 1.44e+003 1000 Soil 78.6 2.88e+003 1000 Sediment 11.6 1.3e+004 0 Persistence Time: 2.26e+003 hr
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