Try beta.chemspider
Dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OC)c2c(cccc2Cl)F)C(=O)OC
InChI=1S/C17H17ClFNO4/c1-8-12(16(21)23-3)15(13(9(2)20-8)17(22)24-4)14-10(18)6-5-7-11(14)19/h5-7,15,20H,1-4H3
ITTXNNGVEHGVPB-UHFFFAOYSA-N
CSID:854071, http://www.chemspider.com/Chemical-Structure.854071.html (accessed 10:48, Apr 24, 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) = 3.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.28 (Adapted Stein & Brown method) Melting Pt (deg C): 142.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.34E-007 (Modified Grain method) Subcooled liquid VP: 8.18E-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): 58.38 log Kow used: 3.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 693.01 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 : 1.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.258E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (KowWin est) Log Kaw used: -9.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.714 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1436 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0338 (months ) Biowin4 (Primary Survey Model) : 3.6181 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4205 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2689 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): 0.00109 Pa (8.18E-006 mm Hg) Log Koa (Koawin est ): 12.714 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00275 Octanol/air (Koa) model: 1.27 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0904 Mackay model : 0.18 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.9148 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.127 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.135 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6031 Log Koc: 3.780 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 = 2.015 (BCF = 103.5) log Kow used: 3.53 (estimated) Volatilization from Water: Henry LC: 1.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.883E+007 hours (2.868E+006 days) Half-Life from Model Lake : 7.508E+008 hours (3.129E+007 days) Removal In Wastewater Treatment: Total removal: 13.73 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.54 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 8.57e-005 1.02 1000 Water 9.16 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.851 1.3e+004 0 Persistence Time: 2.83e+003 hr
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