Try beta.chemspider
Diethyl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]-1,4-dihydro-3,5-pyridinedicarboxylate
CCOC(=O)C1=C(NC(=C(C1c2cn(nc2c3ccc(cc3)C)c4ccccc4)C(=O)OCC)C)C
InChI=1S/C29H31N3O4/c1-6-35-28(33)24-19(4)30-20(5)25(29(34)36-7-2)26(24)23-17-32(22-11-9-8-10-12-22)31-27(23)21-15-13-18(3)14-16-21/h8-17,26,30H,6-7H2,1-5H3
RNXGCOONIKRCFB-UHFFFAOYSA-N
CSID:856134, http://www.chemspider.com/Chemical-Structure.856134.html (accessed 03:43, Jun 12, 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) = 5.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.63 (Adapted Stein & Brown method) Melting Pt (deg C): 261.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-013 (Modified Grain method) Subcooled liquid VP: 5.58E-011 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): 0.09969 log Kow used: 5.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.35477 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 : 6.89E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.229E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.80 (KowWin est) Log Kaw used: -15.550 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2560 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3033 (weeks-months) Biowin4 (Primary Survey Model) : 3.5162 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2026 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0985 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): 7.44E-009 Pa (5.58E-011 mm Hg) Log Koa (Koawin est ): 21.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 403 Octanol/air (Koa) model: 5.5E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 183.4269 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.700 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 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.132E+005 Log Koc: 5.710 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.909E-003 L/mol-sec Kb Half-Life at pH 8: 5.619 years Kb Half-Life at pH 7: 56.190 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.769 (BCF = 5875) log Kow used: 5.80 (estimated) Volatilization from Water: Henry LC: 6.89E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.873E+014 hours (7.802E+012 days) Half-Life from Model Lake : 2.043E+015 hours (8.512E+013 days) Removal In Wastewater Treatment: Total removal: 91.08 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.32 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 8.58e-007 0.676 1000 Water 4.01 900 1000 Soil 52.4 1.8e+003 1000 Sediment 43.6 8.1e+003 0 Persistence Time: 3.14e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight