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- Double-bond stereo
Methyl 3-(4-fluorophenyl)-8-[(2E)-3-iodo-2-propen-1-yl]-8-azabicyclo[3.2.1]octane-2-carboxylate
COC(=O)C1C2CCC(N2C/C=C/I)CC1C3=CC=C(C=C3)F
InChI=1S/C18H21FINO2/c1-23-18(22)17-15(12-3-5-13(19)6-4-12)11-14-7-8-16(17)21(14)10-2-9-20/h2-6,9,14-17H,7-8,10-11H2,1H3/b9-2+
GTQLIPQFXVKRKJ-XNWCZRBMSA-N
CSID:8064524, http://www.chemspider.com/Chemical-Structure.8064524.html (accessed 22:39, Jun 15, 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) = 4.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.30 (Adapted Stein & Brown method) Melting Pt (deg C): 160.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-007 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 2.381 log Kow used: 4.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3448 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.562E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.61 (KowWin est) Log Kaw used: -7.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.965 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2432 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6541 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1143 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1068 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9723 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): 0.000355 Pa (2.66E-006 mm Hg) Log Koa (Koawin est ): 11.965 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00846 Octanol/air (Koa) model: 0.226 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.234 Mackay model : 0.404 Octanol/air (Koa) model: 0.948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.5121 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 76.4881 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.723 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.678 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.079625 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.159250 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.392 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.196 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.435E+004 Log Koc: 4.871 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.146E-006 L/mol-sec Kb Half-Life at pH 8: 6980.589 years Kb Half-Life at pH 7: 6.981E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.848 (BCF = 704.5) log Kow used: 4.61 (estimated) Volatilization from Water: Henry LC: 1.08E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.123E+006 hours (4.68E+004 days) Half-Life from Model Lake : 1.225E+007 hours (5.106E+005 days) Removal In Wastewater Treatment: Total removal: 61.67 percent Total biodegradation: 0.56 percent Total sludge adsorption: 61.10 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 0.00216 3.41 1000 Water 3.6 4.32e+003 1000 Soil 89.3 8.64e+003 1000 Sediment 7.13 3.89e+004 0 Persistence Time: 8.29e+003 hr
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