Try beta.chemspider
5-[3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)phenoxy]-2-phenyl-1H-isoindole-1,3(2H)-dione
c1ccc(cc1)N2C(=O)c3ccc(cc3C2=O)Oc4cccc(c4)N5C(=O)c6ccccc6C5=O
InChI=1S/C28H16N2O5/c31-25-21-11-4-5-12-22(21)26(32)30(25)18-9-6-10-19(15-18)35-20-13-14-23-24(16-20)28(34)29(27(23)33)17-7-2-1-3-8-17/h1-16H
XICYCBVBDYLBRC-UHFFFAOYSA-N
CSID:962614, http://www.chemspider.com/Chemical-Structure.962614.html (accessed 01:54, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 798.51 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7E-020 (Modified Grain method) Subcooled liquid VP: 3.59E-016 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): 0.4215 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2954e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.006E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -15.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7883 Biowin2 (Non-Linear Model) : 0.6266 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1455 (months ) Biowin4 (Primary Survey Model) : 3.2654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3310 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2946 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): 4.79E-014 Pa (3.59E-016 mm Hg) Log Koa (Koawin est ): 19.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.27E+007 Octanol/air (Koa) model: 1.02E+007 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 = 46.3892 E-12 cm3/molecule-sec Half-Life = 0.231 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.767 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 : 7.172E+005 Log Koc: 5.856 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 = 2.440 (BCF = 275.3) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 7.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.769E+014 hours (7.373E+012 days) Half-Life from Model Lake : 1.93E+015 hours (8.043E+013 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.0751 5.53 1000 Water 10.9 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 3.97 1.3e+004 0 Persistence Time: 2.13e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight