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3,4-Bis(4-methoxyphenyl)-1H-pyrrole-2,5-dione
COC1=CC=C(C=C1)C2=C(C(=O)NC2=O)C3=CC=C(C=C3)OC
InChI=1S/C18H15NO4/c1-22-13-7-3-11(4-8-13)15-16(18(21)19-17(15)20)12-5-9-14(23-2)10-6-12/h3-10H,1-2H3,(H,19,20,21)
WRDXDCMVUJADCC-UHFFFAOYSA-N
CSID:9122020, http://www.chemspider.com/Chemical-Structure.9122020.html (accessed 23:01, Jul 6, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.81 (Adapted Stein & Brown method) Melting Pt (deg C): 250.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-013 (Modified Grain method) Subcooled liquid VP: 2.33E-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): 9.767 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 36.946 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.438E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -11.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8641 Biowin2 (Non-Linear Model) : 0.9574 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3994 (weeks-months) Biowin4 (Primary Survey Model) : 3.5557 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2489 Biowin6 (MITI Non-Linear Model): 0.0596 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2695 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): 3.11E-008 Pa (2.33E-010 mm Hg) Log Koa (Koawin est ): 15.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 96.6 Octanol/air (Koa) model: 502 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 = 61.0685 E-12 cm3/molecule-sec Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.102 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 4318 Log Koc: 3.635 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 = 2.045 (BCF = 111) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 4.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.319E+010 hours (9.663E+008 days) Half-Life from Model Lake : 2.53E+011 hours (1.054E+010 days) Removal In Wastewater Treatment: Total removal: 14.72 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.002 0.866 1000 Water 11.8 900 1000 Soil 87.2 1.8e+003 1000 Sediment 1.01 8.1e+003 0 Persistence Time: 1.78e+003 hr
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