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2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-{4-[4-(2-methyl-2-propanyl)phenoxy]phenyl}propanamide
CC(C(=O)Nc1ccc(cc1)Oc2ccc(cc2)C(C)(C)C)N3C(=O)c4ccccc4C3=O
InChI=1S/C27H26N2O4/c1-17(29-25(31)22-7-5-6-8-23(22)26(29)32)24(30)28-19-11-15-21(16-12-19)33-20-13-9-18(10-14-20)27(2,3)4/h5-17H,1-4H3,(H,28,30)
RXTPLTYKRYCGMZ-UHFFFAOYSA-N
CSID:2189615, http://www.chemspider.com/Chemical-Structure.2189615.html (accessed 00:58, Apr 30, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.48 (Adapted Stein & Brown method) Melting Pt (deg C): 305.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-016 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 0.009122 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0091096 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.915E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -12.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.100 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6950 Biowin2 (Non-Linear Model) : 0.4853 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8968 (months ) Biowin4 (Primary Survey Model) : 3.3384 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1653 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5173 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): 2.29E-011 Pa (1.72E-013 mm Hg) Log Koa (Koawin est ): 19.100 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E+005 Octanol/air (Koa) model: 3.09E+006 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 = 41.0663 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.125 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 : 1.54E+004 Log Koc: 4.188 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 = 4.043 (BCF = 1.104e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 2.81E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.383E+011 hours (1.826E+010 days) Half-Life from Model Lake : 4.781E+012 hours (1.992E+011 days) Removal In Wastewater Treatment: Total removal: 92.73 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.96 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 0.0322 6.25 1000 Water 2.3 1.44e+003 1000 Soil 42 2.88e+003 1000 Sediment 55.7 1.3e+004 0 Persistence Time: 4.65e+003 hr
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