Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
3-Acetyl-1-{(2R)-1-[4-(methoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]-1-oxo-2-propanyl}pyridinium
O=C(c1c(c(C(=O)OC)c(n1)C)C)[C@H]([n+]2cccc(C(=O)C)c2)C
InChI=1S/C18H20N2O4/c1-10-15(18(23)24-5)11(2)19-16(10)17(22)12(3)20-8-6-7-14(9-20)13(4)21/h6-9,12H,1-5H3/p+1/t12-/m1/s1
QZFMOFKJCLJRCE-GFCCVEGCSA-O
CSID:7123495, http://www.chemspider.com/Chemical-Structure.7123495.html (accessed 05:09, Jul 9, 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) = 2.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.84 (Adapted Stein & Brown method) Melting Pt (deg C): 191.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.23E-009 (Modified Grain method) Subcooled liquid VP: 3.52E-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): 130.8 log Kow used: 2.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55230 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.40E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.064E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.11 (KowWin est) Log Kaw used: -13.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8879 Biowin2 (Non-Linear Model) : 0.9346 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4168 (weeks-months) Biowin4 (Primary Survey Model) : 3.4200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3778 Biowin6 (MITI Non-Linear Model): 0.1398 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3057 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): 4.69E-005 Pa (3.52E-007 mm Hg) Log Koa (Koawin est ): 15.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0639 Octanol/air (Koa) model: 1.21E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.698 Mackay model : 0.836 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.5851 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.537 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 650.3 Log Koc: 2.813 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.082 (BCF = 1.208) log Kow used: 2.11 (estimated) Volatilization from Water: Henry LC: 6.4E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.66E+012 hours (6.918E+010 days) Half-Life from Model Lake : 1.811E+013 hours (7.547E+011 days) Removal In Wastewater Treatment: Total removal: 2.36 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.26 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 2.5e-008 5.07 1000 Water 21.1 900 1000 Soil 78.8 1.8e+003 1000 Sediment 0.0935 8.1e+003 0 Persistence Time: 1.48e+003 hr
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