Try beta.chemspider
Cinnamyl 2-methoxyethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OCC=Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC
InChI=1S/C27H28N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17,25,28H,14-16H2,1-3H3
KJEBULYHNRNJTE-UHFFFAOYSA-N
CSID:2650, http://www.chemspider.com/Chemical-Structure.2650.html (accessed 01:12, Apr 25, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.14 (Adapted Stein & Brown method) Melting Pt (deg C): 252.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.59E-013 (Modified Grain method) Subcooled liquid VP: 1.69E-010 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): 0.3219 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3895 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 : 6.68E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.125E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -14.564 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5456 Biowin2 (Non-Linear Model) : 0.8484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1845 (months ) Biowin4 (Primary Survey Model) : 3.4566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0076 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1441 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): 2.25E-008 Pa (1.69E-010 mm Hg) Log Koa (Koawin est ): 19.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 133 Octanol/air (Koa) model: 4.51E+006 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 = 181.2193 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 188.8193 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.708 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 27.868750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 34.693748 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.987 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.793 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 5.862E+004 Log Koc: 4.768 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.864E-003 L/mol-sec Kb Half-Life at pH 8: 2.227 years Kb Half-Life at pH 7: 22.267 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.918 (BCF = 828.5) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 6.68E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.945E+013 hours (8.105E+011 days) Half-Life from Model Lake : 2.122E+014 hours (8.842E+012 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 2.55e-006 0.582 1000 Water 7.17 1.44e+003 1000 Soil 81.6 2.88e+003 1000 Sediment 11.2 1.3e+004 0 Persistence Time: 3.22e+003 hr
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