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4-[4-(5-Benzoyl-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)phenoxy]benzonitrile
c1ccc(cc1)C(=O)c2ccc3c(c2)C(=O)N(C3=O)c4ccc(cc4)Oc5ccc(cc5)C#N
InChI=1S/C28H16N2O4/c29-17-18-6-11-22(12-7-18)34-23-13-9-21(10-14-23)30-27(32)24-15-8-20(16-25(24)28(30)33)26(31)19-4-2-1-3-5-19/h1-16H
PXJNYHVYFWUKCL-UHFFFAOYSA-N
CSID:899731, http://www.chemspider.com/Chemical-Structure.899731.html (accessed 00:44, May 21, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.82 (Adapted Stein & Brown method) Melting Pt (deg C): 308.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.7E-017 (Modified Grain method) Subcooled liquid VP: 1.17E-013 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): 0.07486 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00088567 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.01E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.015E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -12.785 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1098 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0760 (months ) Biowin4 (Primary Survey Model) : 3.2011 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0940 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6865 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): 1.56E-011 Pa (1.17E-013 mm Hg) Log Koa (Koawin est ): 17.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+005 Octanol/air (Koa) model: 8.61E+004 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 = 13.0299 E-12 cm3/molecule-sec Half-Life = 0.821 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.851 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4276 Log Koc: 3.631 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 = 2.129 (BCF = 134.5) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 4.01E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.078E+011 hours (1.283E+010 days) Half-Life from Model Lake : 3.358E+012 hours (1.399E+011 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 0.113 19.7 1000 Water 8.06 1.44e+003 1000 Soil 77.4 2.88e+003 1000 Sediment 14.4 1.3e+004 0 Persistence Time: 2.72e+003 hr
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