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1-(2-Propylpentanoyl)-2-pyrrolidinone
CCCC(CCC)C(=O)N1CCCC1=O
InChI=1S/C12H21NO2/c1-3-6-10(7-4-2)12(15)13-9-5-8-11(13)14/h10H,3-9H2,1-2H3
INUYHJPEPBJSIG-UHFFFAOYSA-N
CSID:114413, http://www.chemspider.com/Chemical-Structure.114413.html (accessed 03:22, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 370.39 (Adapted Stein & Brown method) Melting Pt (deg C): 137.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-006 (Modified Grain method) Subcooled liquid VP: 4.31E-005 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): 464.4 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 551.52 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.04E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.898E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -4.782 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.022 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6469 Biowin2 (Non-Linear Model) : 0.5020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7322 (weeks-months) Biowin4 (Primary Survey Model) : 3.5429 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2905 Biowin6 (MITI Non-Linear Model): 0.2301 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2550 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): 0.00575 Pa (4.31E-005 mm Hg) Log Koa (Koawin est ): 7.022 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000522 Octanol/air (Koa) model: 2.58E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0185 Mackay model : 0.0401 Octanol/air (Koa) model: 0.000207 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.2277 E-12 cm3/molecule-sec Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.643 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0293 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 508.5 Log Koc: 2.706 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 = 1.027 (BCF = 10.65) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 4.04E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2108 hours (87.84 days) Half-Life from Model Lake : 2.312E+004 hours (963.3 days) Removal In Wastewater Treatment: Total removal: 2.56 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.343 7.29 1000 Water 26.1 900 1000 Soil 73.4 1.8e+003 1000 Sediment 0.139 8.1e+003 0 Persistence Time: 904 hr
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