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Methyl 2-(nitrooxy)ethyl 2,6-dimethyl-4-(1-methyl-4-nitro-1H-imidazol-5-yl)-1,4-dihydro-3,5-pyridinedicarboxylate
CC1=C(C(C(=C(N1)C)C(=O)OCCO[N+](=O)[O-])c2c(ncn2C)[N+](=O)[O-])C(=O)OC
InChI=1S/C16H19N5O9/c1-8-10(15(22)28-4)12(13-14(20(24)25)17-7-19(13)3)11(9(2)18-8)16(23)29-5-6-30-21(26)27/h7,12,18H,5-6H2,1-4H3
DMVFIPPNBZAICV-UHFFFAOYSA-N
CSID:9245078, http://www.chemspider.com/Chemical-Structure.9245078.html (accessed 21:46, May 21, 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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.78 (Adapted Stein & Brown method) Melting Pt (deg C): 237.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.88E-012 (Modified Grain method) Subcooled liquid VP: 1.16E-009 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): 439.2 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9554.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.89E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.493E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -15.799 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7969 Biowin2 (Non-Linear Model) : 0.9867 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3196 (weeks-months) Biowin4 (Primary Survey Model) : 3.5583 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0788 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6999 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): 1.55E-007 Pa (1.16E-009 mm Hg) Log Koa (Koawin est ): 17.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.4 Octanol/air (Koa) model: 5.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.8847 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.089 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 423.4 Log Koc: 2.627 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 = 0.475 (BCF = 2.987) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 3.89E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.104E+014 hours (1.293E+013 days) Half-Life from Model Lake : 3.386E+015 hours (1.411E+014 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 5.33e-008 0.817 1000 Water 32.3 900 1000 Soil 67.6 1.8e+003 1000 Sediment 0.0831 8.1e+003 0 Persistence Time: 1.2e+003 hr
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