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N-(3-Chloro-4-methylphenyl)-1-(1-methoxy-2-propanyl)-5-oxo-3-pyrrolidinecarboxamide
Cc1ccc(cc1Cl)NC(=O)C2CC(=O)N(C2)C(C)COC
InChI=1S/C16H21ClN2O3/c1-10-4-5-13(7-14(10)17)18-16(21)12-6-15(20)19(8-12)11(2)9-22-3/h4-5,7,11-12H,6,8-9H2,1-3H3,(H,18,21)
ASMWDDSOZUNJSP-UHFFFAOYSA-N
CSID:4975857, http://www.chemspider.com/Chemical-Structure.4975857.html (accessed 07:19, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.16 (Adapted Stein & Brown method) Melting Pt (deg C): 211.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-010 (Modified Grain method) Subcooled liquid VP: 3.06E-008 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): 534.9 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2848.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.525E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -11.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5381 Biowin2 (Non-Linear Model) : 0.2518 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0828 (months ) Biowin4 (Primary Survey Model) : 3.5464 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1243 Biowin6 (MITI Non-Linear Model): 0.0175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1168 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): 4.08E-006 Pa (3.06E-008 mm Hg) Log Koa (Koawin est ): 12.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.735 Octanol/air (Koa) model: 2.23 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.964 Mackay model : 0.983 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.4606 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.657 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 178.1 Log Koc: 2.251 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 = 0.395 (BCF = 2.485) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 7.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.492E+010 hours (6.219E+008 days) Half-Life from Model Lake : 1.628E+011 hours (6.784E+009 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 2.77e-005 3.31 1000 Water 36.3 1.44e+003 1000 Soil 63.6 2.88e+003 1000 Sediment 0.0894 1.3e+004 0 Persistence Time: 1.45e+003 hr
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