Dimethyl 4-[3-(2-furyl)-1-phenyl-1H-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OC)c2cn(nc2c3ccco3)c4ccccc4)C(=O)OC
InChI=1S/C24H23N3O5/c1-14-19(23(28)30-3)21(20(15(2)25-14)24(29)31-4)17-13-27(16-9-6-5-7-10-16)26-22(17)18-11-8-12-32-18/h5-13,21,25H,1-4H3
PPLRFVYTEQPNJM-UHFFFAOYSA-N
CSID:849635, http://www.chemspider.com/Chemical-Structure.849635.html (accessed 12:35, Mar 28, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.67 (Adapted Stein & Brown method) Melting Pt (deg C): 235.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-012 (Modified Grain method) Subcooled liquid VP: 1.49E-009 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): 14.9 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 137.57 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 : 3.54E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.028E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -15.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2261 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4933 (weeks-months) Biowin4 (Primary Survey Model) : 3.6599 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2092 Biowin6 (MITI Non-Linear Model): 0.0187 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3167 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): 1.99E-007 Pa (1.49E-009 mm Hg) Log Koa (Koawin est ): 19.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.1 Octanol/air (Koa) model: 7.4E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 246.6086 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.520 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 21.043749 E-17 cm3/molecule-sec Half-Life = 0.054 Days (at 7E11 mol/cm3) Half-Life = 1.307 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.051E+004 Log Koc: 4.703 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 = 2.106 (BCF = 127.6) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 3.54E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.443E+014 hours (1.435E+013 days) Half-Life from Model Lake : 3.756E+015 hours (1.565E+014 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 2.44e-008 0.579 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.85e+003 hr
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