3-Chloro-1-(4-methoxyphenyl)-4-[(1-phenylethyl)amino]-1H-pyrrole-2,5-dione
CC(c1ccccc1)NC2=C(C(=O)N(C2=O)c3ccc(cc3)OC)Cl
InChI=1S/C19H17ClN2O3/c1-12(13-6-4-3-5-7-13)21-17-16(20)18(23)22(19(17)24)14-8-10-15(25-2)11-9-14/h3-12,21H,1-2H3
PXRPEOJYGKLFOF-UHFFFAOYSA-N
CSID:2072308, http://www.chemspider.com/Chemical-Structure.2072308.html (accessed 11:41, Apr 18, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.24 (Adapted Stein & Brown method) Melting Pt (deg C): 235.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.77E-012 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 7.251 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.428 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 : 1.40E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.678E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -10.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.622 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8801 Biowin2 (Non-Linear Model) : 0.7767 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2258 (months ) Biowin4 (Primary Survey Model) : 3.3576 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0547 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4100 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): 2.16E-007 Pa (1.62E-009 mm Hg) Log Koa (Koawin est ): 13.622 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.9 Octanol/air (Koa) model: 10.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.6118 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.289 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 : 5320 Log Koc: 3.726 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 = 1.906 (BCF = 80.56) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 1.4E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.9E+008 hours (3.291E+007 days) Half-Life from Model Lake : 8.618E+009 hours (3.591E+008 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.00535 2.57 1000 Water 9.82 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.625 1.3e+004 0 Persistence Time: 2.66e+003 hr
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