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3-[(1-Benzyl-4-chloro-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)amino]-N-(2,6-diethylphenyl)benzamide
CCc1cccc(c1NC(=O)c2cccc(c2)NC3=C(C(=O)N(C3=O)Cc4ccccc4)Cl)CC
InChI=1S/C28H26ClN3O3/c1-3-19-12-8-13-20(4-2)24(19)31-26(33)21-14-9-15-22(16-21)30-25-23(29)27(34)32(28(25)35)17-18-10-6-5-7-11-18/h5-16,30H,3-4,17H2,1-2H3,(H,31,33)
RYRNNOCRGNJPFB-UHFFFAOYSA-N
CSID:1335562, http://www.chemspider.com/Chemical-Structure.1335562.html (accessed 18:46, May 16, 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) = 5.54 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): 0.01576 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0034388 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 : 9.30E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.785E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -16.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.960 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6177 Biowin2 (Non-Linear Model) : 0.1155 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6307 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0080 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8373 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3613 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 ): 21.960 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06E+006 Octanol/air (Koa) model: 2.24E+009 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 = 63.9851 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.006 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 : 5.934E+005 Log Koc: 5.773 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 = 3.569 (BCF = 3703) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 9.3E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.391E+015 hours (5.795E+013 days) Half-Life from Model Lake : 1.517E+016 hours (6.321E+014 days) Removal In Wastewater Treatment: Total removal: 88.76 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.02 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 0.000618 4 1000 Water 1.92 4.32e+003 1000 Soil 69.6 8.64e+003 1000 Sediment 28.5 3.89e+004 0 Persistence Time: 1.11e+004 hr
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