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3-chloro-1-(3-chlorophenyl)-4-[(4-ethylphenyl)amino]pyrrole-2,5-dione
CCc1ccc(cc1)NC2=C(C(=O)N(C2=O)c3cccc(c3)Cl)Cl
InChI=1S/C18H14Cl2N2O2/c1-2-11-6-8-13(9-7-11)21-16-15(20)17(23)22(18(16)24)14-5-3-4-12(19)10-14/h3-10,21H,2H2,1H3
JFLBHAKWDNNTHM-UHFFFAOYSA-N
CSID:1001866, http://www.chemspider.com/Chemical-Structure.1001866.html (accessed 03:10, Apr 24, 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) = 4.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.27 (Adapted Stein & Brown method) Melting Pt (deg C): 236.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.58E-012 (Modified Grain method) Subcooled liquid VP: 1.43E-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): 0.5583 log Kow used: 4.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36893 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.453E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.66 (KowWin est) Log Kaw used: -8.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1027 Biowin2 (Non-Linear Model) : 0.0007 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8113 (months ) Biowin4 (Primary Survey Model) : 2.8837 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5025 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8235 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): 1.91E-007 Pa (1.43E-009 mm Hg) Log Koa (Koawin est ): 13.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.7 Octanol/air (Koa) model: 4.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.5045 E-12 cm3/molecule-sec Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.021 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.653E+004 Log Koc: 4.218 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 = 2.886 (BCF = 769.1) log Kow used: 4.66 (estimated) Volatilization from Water: Henry LC: 6.03E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.845E+007 hours (7.689E+005 days) Half-Life from Model Lake : 2.013E+008 hours (8.388E+006 days) Removal In Wastewater Treatment: Total removal: 64.10 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.52 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 0.0581 4.03 1000 Water 9.59 1.44e+003 1000 Soil 76.7 2.88e+003 1000 Sediment 13.7 1.3e+004 0 Persistence Time: 2.26e+003 hr
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