Try beta.chemspider
1-Phenyl-1H-pyrrole-2,5-dione
c1ccc(cc1)N2C(=O)C=CC2=O
InChI=1S/C10H7NO2/c12-9-6-7-10(13)11(9)8-4-2-1-3-5-8/h1-7H
HIDBROSJWZYGSZ-UHFFFAOYSA-N
CSID:13073, http://www.chemspider.com/Chemical-Structure.13073.html (accessed 02:11, May 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) = 0.88 Log Kow (Exper. database match) = 1.09 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.11 (Adapted Stein & Brown method) Melting Pt (deg C): 150.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-006 (Modified Grain method) MP (exp database): 90.5 deg C Subcooled liquid VP: 1.71E-005 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): 6965 log Kow used: 1.09 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2132.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.26E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.305E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (exp database) Log Kaw used: -5.875 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7932 Biowin2 (Non-Linear Model) : 0.9128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8385 (weeks ) Biowin4 (Primary Survey Model) : 3.6028 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2504 Biowin6 (MITI Non-Linear Model): 0.1399 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4301 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): 0.00228 Pa (1.71E-005 mm Hg) Log Koa (Koawin est ): 6.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00132 Octanol/air (Koa) model: 2.26E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0454 Mackay model : 0.0952 Octanol/air (Koa) model: 0.000181 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6725 E-12 cm3/molecule-sec Half-Life = 0.729 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.748 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): 0.0703 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.93 Log Koc: 1.567 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 = 0.139 (BCF = 1.378) log Kow used: 1.09 (expkow database) Volatilization from Water: Henry LC: 3.26E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.364E+004 hours (984.8 days) Half-Life from Model Lake : 2.579E+005 hours (1.075E+004 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.517 15.7 1000 Water 36.4 360 1000 Soil 63 720 1000 Sediment 0.0744 3.24e+003 0 Persistence Time: 513 hr
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