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3-[(1-Benzyl-4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(4-butylphenyl)benzamide
CCCCc1ccc(cc1)NC(=O)c2cccc(c2)NC3=C(C(=O)N(C3=O)Cc4ccccc4)Cl
InChI=1S/C28H26ClN3O3/c1-2-3-8-19-13-15-22(16-14-19)31-26(33)21-11-7-12-23(17-21)30-25-24(29)27(34)32(28(25)35)18-20-9-5-4-6-10-20/h4-7,9-17,30H,2-3,8,18H2,1H3,(H,31,33)
AVNZDIYZNKEOPK-UHFFFAOYSA-N
CSID:1280467, http://www.chemspider.com/Chemical-Structure.1280467.html (accessed 00:11, May 10, 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) = 6.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 758.37 (Adapted Stein & Brown method) Melting Pt (deg C): 333.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42E-018 (Modified Grain method) Subcooled liquid VP: 4.45E-015 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): 0.001931 log Kow used: 6.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0033477 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 : 1.12E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.722E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.61 (KowWin est) Log Kaw used: -16.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.949 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6714 Biowin2 (Non-Linear Model) : 0.3166 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0039 (months ) Biowin4 (Primary Survey Model) : 3.3456 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6749 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5211 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): 5.93E-013 Pa (4.45E-015 mm Hg) Log Koa (Koawin est ): 22.949 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06E+006 Octanol/air (Koa) model: 2.18E+010 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 = 62.3580 E-12 cm3/molecule-sec Half-Life = 0.172 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.058 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 : 6.19E+005 Log Koc: 5.792 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 = 4.391 (BCF = 2.459e+004) log Kow used: 6.61 (estimated) Volatilization from Water: Henry LC: 1.12E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.155E+015 hours (4.812E+013 days) Half-Life from Model Lake : 1.26E+016 hours (5.249E+014 days) Removal In Wastewater Treatment: Total removal: 93.57 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.79 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 0.0014 4.1 1000 Water 1.51 1.44e+003 1000 Soil 44 2.88e+003 1000 Sediment 54.5 1.3e+004 0 Persistence Time: 5.86e+003 hr
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