- 2 of 2 defined stereocentres
(2R)-2-Hydroxypropyl methyl (4S)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C([C@@H](C(=C(N1)C)C(=O)OC[C@@H](C)O)c2ccccc2[N+](=O)[O-])C(=O)OC
InChI=1S/C19H22N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,10,17,20,22H,9H2,1-4H3/t10-,17+/m1/s1
ZRMYVWHQZOHYKR-QGHHPUGFSA-N
CSID:2332289, http://www.chemspider.com/Chemical-Structure.2332289.html (accessed 10:51, Apr 20, 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) = 1.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.86 (Adapted Stein & Brown method) Melting Pt (deg C): 210.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-012 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 319.6 log Kow used: 1.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14391 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 : 4.71E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.291E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (KowWin est) Log Kaw used: -15.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9722 Biowin2 (Non-Linear Model) : 0.9973 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5568 (weeks-months) Biowin4 (Primary Survey Model) : 3.7382 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2685 Biowin6 (MITI Non-Linear Model): 0.0123 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3545 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): 3.33E-008 Pa (2.5E-010 mm Hg) Log Koa (Koawin est ): 17.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 90 Octanol/air (Koa) model: 1.11E+005 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 = 122.7048 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.046 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 : 203.8 Log Koc: 2.309 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.024E-003 L/mol-sec Kb Half-Life at pH 8: 5.459 years Kb Half-Life at pH 7: 54.586 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.146 (BCF = 1.398) log Kow used: 1.94 (estimated) Volatilization from Water: Henry LC: 4.71E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.456E+014 hours (1.023E+013 days) Half-Life from Model Lake : 2.679E+015 hours (1.116E+014 days) Removal In Wastewater Treatment: Total removal: 2.19 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.10 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 2.27e-007 0.804 1000 Water 24.1 900 1000 Soil 75.8 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.39e+003 hr
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