1-{4-[6-(Dimethylamino)-1-benzofuran-2-yl]phenyl}-1H-pyrrole-2,5-dione
CN(C)c1ccc2cc(oc2c1)c3ccc(cc3)N4C(=O)C=CC4=O
InChI=1S/C20H16N2O3/c1-21(2)16-8-5-14-11-17(25-18(14)12-16)13-3-6-15(7-4-13)22-19(23)9-10-20(22)24/h3-12H,1-2H3
JQJNRLOLSDAAPI-UHFFFAOYSA-N
CSID:113325, http://www.chemspider.com/Chemical-Structure.113325.html (accessed 00:44, Apr 19, 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) = 3.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.58 (Adapted Stein & Brown method) Melting Pt (deg C): 245.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.74E-012 (Modified Grain method) Subcooled liquid VP: 4.29E-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): 10.43 log Kow used: 3.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.282 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.88E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.296E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.37 (KowWin est) Log Kaw used: -9.800 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3841 Biowin2 (Non-Linear Model) : 0.0192 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2099 (months ) Biowin4 (Primary Survey Model) : 3.0802 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2825 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3084 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): 5.72E-008 Pa (4.29E-010 mm Hg) Log Koa (Koawin est ): 13.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.4 Octanol/air (Koa) model: 3.63 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.6559 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 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 : 2.341E+004 Log Koc: 4.369 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 = 1.897 (BCF = 78.81) log Kow used: 3.37 (estimated) Volatilization from Water: Henry LC: 3.88E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.751E+008 hours (1.146E+007 days) Half-Life from Model Lake : 3.001E+009 hours (1.25E+008 days) Removal In Wastewater Treatment: Total removal: 10.40 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.23 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 0.0217 1.19 1000 Water 12.7 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 0.79 1.3e+004 0 Persistence Time: 1.9e+003 hr
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