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1-(4-Butylphenyl)-N-(2,6-diethylphenyl)-5-oxo-3-pyrrolidinecarboxamide
CCCCc1ccc(cc1)N2CC(CC2=O)C(=O)Nc3c(cccc3CC)CC
InChI=1S/C25H32N2O2/c1-4-7-9-18-12-14-22(15-13-18)27-17-21(16-23(27)28)25(29)26-24-19(5-2)10-8-11-20(24)6-3/h8,10-15,21H,4-7,9,16-17H2,1-3H3,(H,26,29)
ICCIPWDOEJCEDX-UHFFFAOYSA-N
CSID:2822036, http://www.chemspider.com/Chemical-Structure.2822036.html (accessed 23:28, Apr 24, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.36 (Adapted Stein & Brown method) Melting Pt (deg C): 256.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.3E-013 (Modified Grain method) Subcooled liquid VP: 1.1E-010 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): 0.5159 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0081153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.304E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -8.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.122 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2534 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2971 (weeks-months) Biowin4 (Primary Survey Model) : 3.7557 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1600 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0381 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): 1.47E-008 Pa (1.1E-010 mm Hg) Log Koa (Koawin est ): 13.122 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 205 Octanol/air (Koa) model: 3.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.4112 E-12 cm3/molecule-sec Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.316 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 : 3.794E+005 Log Koc: 5.579 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 = 2.744 (BCF = 554.5) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 5.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.128E+007 hours (8.869E+005 days) Half-Life from Model Lake : 2.322E+008 hours (9.675E+006 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 0.132 4.63 1000 Water 14 900 1000 Soil 76 1.8e+003 1000 Sediment 9.84 8.1e+003 0 Persistence Time: 1.31e+003 hr
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