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1-(4-Methylphenyl)-N-{4-[4-(2-methyl-2-propanyl)phenoxy]phenyl}-5-oxo-3-pyrrolidinecarboxamide
Cc1ccc(cc1)N2CC(CC2=O)C(=O)Nc3ccc(cc3)Oc4ccc(cc4)C(C)(C)C
InChI=1S/C28H30N2O3/c1-19-5-11-23(12-6-19)30-18-20(17-26(30)31)27(32)29-22-9-15-25(16-10-22)33-24-13-7-21(8-14-24)28(2,3)4/h5-16,20H,17-18H2,1-4H3,(H,29,32)
SOMRHNSVELZKAF-UHFFFAOYSA-N
CSID:3221795, http://www.chemspider.com/Chemical-Structure.3221795.html (accessed 19:37, Apr 29, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.16 (Adapted Stein & Brown method) Melting Pt (deg C): 279.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.38E-015 (Modified Grain method) Subcooled liquid VP: 5.43E-012 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): 0.01218 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0070251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.12E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.006E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -10.602 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.612 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9598 Biowin2 (Non-Linear Model) : 0.9612 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7677 (months ) Biowin4 (Primary Survey Model) : 3.4752 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1048 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.4121 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): 7.24E-010 Pa (5.43E-012 mm Hg) Log Koa (Koawin est ): 16.612 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.14E+003 Octanol/air (Koa) model: 1E+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 = 49.9517 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.570 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 : 6.266E+005 Log Koc: 5.797 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 = 3.929 (BCF = 8500) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 6.12E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.013E+009 hours (8.386E+007 days) Half-Life from Model Lake : 2.196E+010 hours (9.148E+008 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 0.0435 5.14 1000 Water 2.82 1.44e+003 1000 Soil 40.7 2.88e+003 1000 Sediment 56.5 1.3e+004 0 Persistence Time: 4.1e+003 hr
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