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3-Chloro-1-(4-chlorophenyl)-4-(dibenzylamino)-1H-pyrrole-2,5-dione
c1ccc(cc1)CN(Cc2ccccc2)C3=C(C(=O)N(C3=O)c4ccc(cc4)Cl)Cl
InChI=1S/C24H18Cl2N2O2/c25-19-11-13-20(14-12-19)28-23(29)21(26)22(24(28)30)27(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18/h1-14H,15-16H2
NSHMINCAARDUJD-UHFFFAOYSA-N
CSID:1272206, http://www.chemspider.com/Chemical-Structure.1272206.html (accessed 18:03, May 21, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.01 (Adapted Stein & Brown method) Melting Pt (deg C): 270.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-014 (Modified Grain method) Subcooled liquid VP: 1.73E-011 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): 0.03973 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.080231 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Imides Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.011E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -10.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2965 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6422 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6726 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6628 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5700 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): 2.31E-009 Pa (1.73E-011 mm Hg) Log Koa (Koawin est ): 15.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.3E+003 Octanol/air (Koa) model: 723 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 98.3857 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.305 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 : 3.832E+005 Log Koc: 5.583 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 = 3.496 (BCF = 3135) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 2.34E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.232E+008 hours (2.18E+007 days) Half-Life from Model Lake : 5.708E+009 hours (2.378E+008 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.0142 2.6 1000 Water 2.79 4.32e+003 1000 Soil 62.3 8.64e+003 1000 Sediment 34.9 3.89e+004 0 Persistence Time: 7.43e+003 hr
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