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1-{[5-(Methoxycarbonyl)-2-furyl]methyl}-1-methylpyrrolidinium
C[N+]1(CCCC1)Cc2ccc(o2)C(=O)OC
InChI=1S/C12H18NO3/c1-13(7-3-4-8-13)9-10-5-6-11(16-10)12(14)15-2/h5-6H,3-4,7-9H2,1-2H3/q+1
XDLPSOTUJXSFMP-UHFFFAOYSA-N
CSID:4251259, http://www.chemspider.com/Chemical-Structure.4251259.html (accessed 00:50, Apr 25, 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) = -2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.49 (Adapted Stein & Brown method) Melting Pt (deg C): 190.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.87E-009 (Modified Grain method) Subcooled liquid VP: 4.26E-007 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): 1e+006 log Kow used: -2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 258.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.322E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.65 (KowWin est) Log Kaw used: -13.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8150 Biowin2 (Non-Linear Model) : 0.9802 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8437 (weeks ) Biowin4 (Primary Survey Model) : 3.7531 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4198 Biowin6 (MITI Non-Linear Model): 0.4633 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2672 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): 5.68E-005 Pa (4.26E-007 mm Hg) Log Koa (Koawin est ): 10.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0528 Octanol/air (Koa) model: 0.008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.656 Mackay model : 0.809 Octanol/air (Koa) model: 0.39 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.9850 E-12 cm3/molecule-sec Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.214 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.732 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 747.6 Log Koc: 2.874 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.048E-001 L/mol-sec Kb Half-Life at pH 8: 76.574 days Kb Half-Life at pH 7: 2.096 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.65 (estimated) Volatilization from Water: Henry LC: 1.68E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.219E+011 hours (2.175E+010 days) Half-Life from Model Lake : 5.694E+012 hours (2.372E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.44e-007 4.43 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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