Try beta.chemspider
N-(4-{[2-(4-Hydroxyphenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]oxy}phenyl)-2-(2-thienyl)acetamide
c1cc(sc1)CC(=O)Nc2ccc(cc2)Oc3ccc4c(c3)C(=O)N(C4=O)c5ccc(cc5)O
InChI=1S/C26H18N2O5S/c29-18-7-5-17(6-8-18)28-25(31)22-12-11-20(14-23(22)26(28)32)33-19-9-3-16(4-10-19)27-24(30)15-21-2-1-13-34-21/h1-14,29H,15H2,(H,27,30)
MEXZBALUJPSCPD-UHFFFAOYSA-N
CSID:943635, http://www.chemspider.com/Chemical-Structure.943635.html (accessed 03:14, Jul 16, 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) = 4.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 784.76 (Adapted Stein & Brown method) Melting Pt (deg C): 345.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-021 (Modified Grain method) Subcooled liquid VP: 2.55E-017 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): 0.2761 log Kow used: 4.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0096969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Phenols Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.267E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.22 (KowWin est) Log Kaw used: -18.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0361 Biowin2 (Non-Linear Model) : 0.9401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0286 (months ) Biowin4 (Primary Survey Model) : 3.4226 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2422 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9309 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): 3.4E-015 Pa (2.55E-017 mm Hg) Log Koa (Koawin est ): 22.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.82E+008 Octanol/air (Koa) model: 1.66E+010 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 = 56.2624 E-12 cm3/molecule-sec Half-Life = 0.190 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.281 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 5.646E+004 Log Koc: 4.752 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 = 2.548 (BCF = 353.1) log Kow used: 4.22 (estimated) Volatilization from Water: Henry LC: 6.02E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.11E+017 hours (8.79E+015 days) Half-Life from Model Lake : 2.301E+018 hours (9.589E+016 days) Removal In Wastewater Treatment: Total removal: 40.99 percent Total biodegradation: 0.41 percent Total sludge adsorption: 40.58 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 0.00287 4.56 1000 Water 8.3 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.24 1.3e+004 0 Persistence Time: 2.93e+003 hr
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