3-Chloro-4-[(2,4-dimethoxyphenyl)amino]-1-(4-methylphenyl)-1H-pyrrole-2,5-dione
Cc1ccc(cc1)N2C(=O)C(=C(C2=O)Cl)Nc3ccc(cc3OC)OC
InChI=1S/C19H17ClN2O4/c1-11-4-6-12(7-5-11)22-18(23)16(20)17(19(22)24)21-14-9-8-13(25-2)10-15(14)26-3/h4-10,21H,1-3H3
FDNWGZIZRHQZFT-UHFFFAOYSA-N
CSID:888938, http://www.chemspider.com/Chemical-Structure.888938.html (accessed 06:40, Apr 19, 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) = 3.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.27 (Adapted Stein & Brown method) Melting Pt (deg C): 244.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-012 (Modified Grain method) Subcooled liquid VP: 5.22E-010 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): 3.22 log Kow used: 3.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4282 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 : 2.14E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.367E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.68 (KowWin est) Log Kaw used: -11.058 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5434 Biowin2 (Non-Linear Model) : 0.2746 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8761 (months ) Biowin4 (Primary Survey Model) : 3.1866 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0633 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2993 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): 6.96E-008 Pa (5.22E-010 mm Hg) Log Koa (Koawin est ): 14.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.1 Octanol/air (Koa) model: 134 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.4931 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2733 Log Koc: 3.437 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 = 2.136 (BCF = 136.8) log Kow used: 3.68 (estimated) Volatilization from Water: Henry LC: 2.14E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.283E+009 hours (2.201E+008 days) Half-Life from Model Lake : 5.763E+010 hours (2.401E+009 days) Removal In Wastewater Treatment: Total removal: 17.82 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.59 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 0.00261 1.26 1000 Water 9.28 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.26 1.3e+004 0 Persistence Time: 2.72e+003 hr
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