3-(2,6-Diacetyl-1,5-dimethyl-3H-pyrrolizin-7-yl)propanoic acid
Cc1c(c(c2n1CC(=C2C)C(=O)C)CCC(=O)O)C(=O)C
InChI=1S/C16H19NO4/c1-8-13(10(3)18)7-17-9(2)15(11(4)19)12(16(8)17)5-6-14(20)21/h5-7H2,1-4H3,(H,20,21)
MCBFYDVTVQJVCW-UHFFFAOYSA-N
CSID:167166, http://www.chemspider.com/Chemical-Structure.167166.html (accessed 03:04, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.46 (Adapted Stein & Brown method) Melting Pt (deg C): 183.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.24E-008 (Modified Grain method) Subcooled liquid VP: 1E-006 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): 266.8 log Kow used: 2.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 890.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.196E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.48 (KowWin est) Log Kaw used: -13.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8055 Biowin2 (Non-Linear Model) : 0.4481 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7297 (weeks-months) Biowin4 (Primary Survey Model) : 3.6344 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3242 Biowin6 (MITI Non-Linear Model): 0.1073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5872 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): 0.000133 Pa (1E-006 mm Hg) Log Koa (Koawin est ): 15.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0225 Octanol/air (Koa) model: 2.42E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.448 Mackay model : 0.643 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 302.6042 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.449 Min Ozone Reaction: OVERALL Ozone Rate Constant = 239.557495 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 6.889 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.48 Log Koc: 1.562 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 = 0.500 (BCF = 3.162) log Kow used: 2.48 (estimated) Volatilization from Water: Henry LC: 7.51E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.326E+012 hours (5.525E+010 days) Half-Life from Model Lake : 1.447E+013 hours (6.028E+011 days) Removal In Wastewater Treatment: Total removal: 3.04 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.94 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 1.31e-008 0.101 1000 Water 16.2 900 1000 Soil 83.6 1.8e+003 1000 Sediment 0.128 8.1e+003 0 Persistence Time: 1.64e+003 hr
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