Try beta.chemspider
1-(4-Phenoxyphenyl)-1H-pyrrole-2,5-dione
c1ccc(cc1)Oc2ccc(cc2)N3C(=O)C=CC3=O
InChI=1S/C16H11NO3/c18-15-10-11-16(19)17(15)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-11H
VAYJAEOCYWSGBB-UHFFFAOYSA-N
CSID:483311, http://www.chemspider.com/Chemical-Structure.483311.html (accessed 13:03, Jun 14, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.32 (Adapted Stein & Brown method) Melting Pt (deg C): 204.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.05E-010 (Modified Grain method) Subcooled liquid VP: 7.23E-008 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): 59.8 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.632 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.13E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.282E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -7.535 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8813 Biowin2 (Non-Linear Model) : 0.9641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5768 (weeks-months) Biowin4 (Primary Survey Model) : 3.5470 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2045 Biowin6 (MITI Non-Linear Model): 0.0647 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2264 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): 9.64E-006 Pa (7.23E-008 mm Hg) Log Koa (Koawin est ): 10.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.311 Octanol/air (Koa) model: 0.00733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 0.37 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5929 E-12 cm3/molecule-sec Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.551 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): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 573.3 Log Koc: 2.758 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 = 1.565 (BCF = 36.7) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 7.13E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+006 hours (5.573E+004 days) Half-Life from Model Lake : 1.459E+007 hours (6.079E+005 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.0719 12.1 1000 Water 14.1 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.281 8.1e+003 0 Persistence Time: 1.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight