Try beta.chemspider
Diallyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OCC=C)c2cccc(c2)[N+](=O)[O-])C(=O)OCC=C
InChI=1S/C21H22N2O6/c1-5-10-28-20(24)17-13(3)22-14(4)18(21(25)29-11-6-2)19(17)15-8-7-9-16(12-15)23(26)27/h5-9,12,19,22H,1-2,10-11H2,3-4H3
SWWQWPJRZSPMMQ-UHFFFAOYSA-N
CSID:2165989, http://www.chemspider.com/Chemical-Structure.2165989.html (accessed 18:19, May 10, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.62 (Adapted Stein & Brown method) Melting Pt (deg C): 205.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-010 (Modified Grain method) Subcooled liquid VP: 6.71E-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): 3.432 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.534 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 : 1.26E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.260E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -11.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8097 Biowin2 (Non-Linear Model) : 0.9909 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3791 (weeks-months) Biowin4 (Primary Survey Model) : 3.5972 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2199 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1316 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): 8.95E-006 Pa (6.71E-008 mm Hg) Log Koa (Koawin est ): 15.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.335 Octanol/air (Koa) model: 738 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.924 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 167.4050 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.767 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 23.443750 E-17 cm3/molecule-sec Half-Life = 0.049 Days (at 7E11 mol/cm3) Half-Life = 1.173 Hrs Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.452E+004 Log Koc: 4.162 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.121E-002 L/mol-sec Kb Half-Life at pH 8: 1.959 years Kb Half-Life at pH 7: 19.587 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.526 (BCF = 336) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 1.26E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.275E+009 hours (3.865E+008 days) Half-Life from Model Lake : 1.012E+011 hours (4.216E+009 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 1.7e-005 0.665 1000 Water 10.7 900 1000 Soil 85.4 1.8e+003 1000 Sediment 3.92 8.1e+003 0 Persistence Time: 1.92e+003 hr
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