Try beta.chemspider
Dimethyl 1-[4-(methoxycarbonyl)phenyl]-4-(4-methylphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
Cc1ccc(cc1)C2C(=CN(C=C2C(=O)OC)c3ccc(cc3)C(=O)OC)C(=O)OC
InChI=1S/C24H23NO6/c1-15-5-7-16(8-6-15)21-19(23(27)30-3)13-25(14-20(21)24(28)31-4)18-11-9-17(10-12-18)22(26)29-2/h5-14,21H,1-4H3
MMIKOUFUXABRQG-UHFFFAOYSA-N
CSID:1642299, http://www.chemspider.com/Chemical-Structure.1642299.html (accessed 00:08, Jul 6, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.42 (Adapted Stein & Brown method) Melting Pt (deg C): 192.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.95E-010 (Modified Grain method) Subcooled liquid VP: 4.52E-008 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): 0.2151 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.95334 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.050E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -10.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9735 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2839 (weeks-months) Biowin4 (Primary Survey Model) : 3.5015 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5158 Biowin6 (MITI Non-Linear Model): 0.1830 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3256 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): 6.03E-006 Pa (4.52E-008 mm Hg) Log Koa (Koawin est ): 15.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.498 Octanol/air (Koa) model: 1.12E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.976 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.3414 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.601 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): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.875E+004 Log Koc: 4.896 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.861E-003 L/mol-sec Kb Half-Life at pH 8: 4.518 years Kb Half-Life at pH 7: 45.184 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.925 (BCF = 840.5) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 2.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.355E+009 hours (1.815E+008 days) Half-Life from Model Lake : 4.751E+010 hours (1.979E+009 days) Removal In Wastewater Treatment: Total removal: 66.44 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.84 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 4.75e-005 3.64 1000 Water 9.36 900 1000 Soil 79.3 1.8e+003 1000 Sediment 11.3 8.1e+003 0 Persistence Time: 2.07e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight