Try beta.chemspider
Dimethyl 1-butyl-4-(2,5-dimethylphenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CCCCN1C=C(C(C(=C1)C(=O)OC)c2cc(ccc2C)C)C(=O)OC
InChI=1S/C21H27NO4/c1-6-7-10-22-12-17(20(23)25-4)19(18(13-22)21(24)26-5)16-11-14(2)8-9-15(16)3/h8-9,11-13,19H,6-7,10H2,1-5H3
HJIILWCNDDCQHT-UHFFFAOYSA-N
CSID:1638768, http://www.chemspider.com/Chemical-Structure.1638768.html (accessed 23:11, Apr 26, 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) = 5.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.90 (Adapted Stein & Brown method) Melting Pt (deg C): 147.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-007 (Modified Grain method) Subcooled liquid VP: 3.4E-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): 0.2243 log Kow used: 5.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.203 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 : 4.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.089E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.15 (KowWin est) Log Kaw used: -8.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.865 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9929 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5087 (weeks-months) Biowin4 (Primary Survey Model) : 3.5654 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5110 Biowin6 (MITI Non-Linear Model): 0.2498 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6318 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): 0.000453 Pa (3.4E-006 mm Hg) Log Koa (Koawin est ): 13.865 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00662 Octanol/air (Koa) model: 18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.193 Mackay model : 0.346 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.3624 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.962 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): 0.27 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.729E+004 Log Koc: 4.238 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 = 3.264 (BCF = 1835) log Kow used: 5.15 (estimated) Volatilization from Water: Henry LC: 4.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.345E+007 hours (9.772E+005 days) Half-Life from Model Lake : 2.558E+008 hours (1.066E+007 days) Removal In Wastewater Treatment: Total removal: 81.93 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.22 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 0.000347 1.66 1000 Water 7.39 900 1000 Soil 69.3 1.8e+003 1000 Sediment 23.3 8.1e+003 0 Persistence Time: 2.36e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight