Methyl 1,2,5,6-tetrahydro-3-pyridinecarboxylate
COC(=O)C1=CCCNC1
InChI=1S/C7H11NO2/c1-10-7(9)6-3-2-4-8-5-6/h3,8H,2,4-5H2,1H3
DYPLDWLIOGXSSE-UHFFFAOYSA-N
CSID:141033, http://www.chemspider.com/Chemical-Structure.141033.html (accessed 11:25, Mar 29, 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) = 0.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 218.26 (Adapted Stein & Brown method) Melting Pt (deg C): 31.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.116 (Modified Grain method) Subcooled liquid VP: 0.133 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): 2.749e+005 log Kow used: 0.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.838E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.57 (KowWin est) Log Kaw used: -6.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0083 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0519 (weeks ) Biowin4 (Primary Survey Model) : 3.9163 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7350 Biowin6 (MITI Non-Linear Model): 0.7973 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6721 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 17.7 Pa (0.133 mm Hg) Log Koa (Koawin est ): 6.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69E-007 Octanol/air (Koa) model: 9.86E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.11E-006 Mackay model : 1.35E-005 Octanol/air (Koa) model: 7.89E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.1516 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.124 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 9.82E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.76 Log Koc: 1.641 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.069E-003 L/mol-sec Kb Half-Life at pH 8: 10.614 years Kb Half-Life at pH 7: 106.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.57 (estimated) Volatilization from Water: Henry LC: 2.26E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.078E+004 hours (1283 days) Half-Life from Model Lake : 3.359E+005 hours (1.4E+004 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.141 1.4 1000 Water 43.6 360 1000 Soil 56.2 720 1000 Sediment 0.0826 3.24e+003 0 Persistence Time: 396 hr
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