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Dimethyl 1-(adamantan-1-ylmethyl)-4-(2-fluorophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
COC(=O)C1=CN(C=C(C1c2ccccc2F)C(=O)OC)CC34CC5CC(C3)CC(C5)C4
InChI=1S/C26H30FNO4/c1-31-24(29)20-13-28(15-26-10-16-7-17(11-26)9-18(8-16)12-26)14-21(25(30)32-2)23(20)19-5-3-4-6-22(19)27/h3-6,13-14,16-18,23H,7-12,15H2,1-2H3
YZDFSLARRLTAFJ-UHFFFAOYSA-N
CSID:2697752, http://www.chemspider.com/Chemical-Structure.2697752.html (accessed 19:48, Jun 5, 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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.76 (Adapted Stein & Brown method) Melting Pt (deg C): 184.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.67E-009 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 0.006706 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25888 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 : 2.82E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.165E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -8.938 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.278 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2579 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5596 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1750 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3336 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5743 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): 2.24E-005 Pa (1.68E-007 mm Hg) Log Koa (Koawin est ): 15.278 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.134 Octanol/air (Koa) model: 466 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.829 Mackay model : 0.915 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.8049 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.931 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.872 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.701E+005 Log Koc: 5.826 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.180 (BCF = 1.515e+004) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 2.82E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.353E+007 hours (1.814E+006 days) Half-Life from Model Lake : 4.748E+008 hours (1.979E+007 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 0.000203 1.61 1000 Water 0.903 4.32e+003 1000 Soil 56.4 8.64e+003 1000 Sediment 42.7 3.89e+004 0 Persistence Time: 1.37e+004 hr
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