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Dimethyl 2,6-dimethyl-4-(2-nitrosophenyl)-3,5-pyridinedicarboxylate
Cc1c(c(c(c(n1)C)C(=O)OC)c2ccccc2N=O)C(=O)OC
InChI=1S/C17H16N2O5/c1-9-13(16(20)23-3)15(11-7-5-6-8-12(11)19-22)14(10(2)18-9)17(21)24-4/h5-8H,1-4H3
MUZLTKGYFZENFW-UHFFFAOYSA-N
CSID:113534, http://www.chemspider.com/Chemical-Structure.113534.html (accessed 13:54, Apr 24, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.23 (Adapted Stein & Brown method) Melting Pt (deg C): 153.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.17E-007 (Modified Grain method) Subcooled liquid VP: 4.43E-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): 15.35 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 167.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.107E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -10.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8944 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3902 (weeks-months) Biowin4 (Primary Survey Model) : 3.6762 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5060 Biowin6 (MITI Non-Linear Model): 0.2000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5364 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): 0.000591 Pa (4.43E-006 mm Hg) Log Koa (Koawin est ): 14.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00508 Octanol/air (Koa) model: 33.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.155 Mackay model : 0.289 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.0297 E-12 cm3/molecule-sec Half-Life = 1.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.797 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2087 Log Koc: 3.319 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.995E-002 L/mol-sec Kb Half-Life at pH 8: 100.335 days Kb Half-Life at pH 7: 2.747 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.767 (BCF = 58.45) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 2.86E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.709E+009 hours (1.546E+008 days) Half-Life from Model Lake : 4.047E+010 hours (1.686E+009 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 2.64e-006 25.6 1000 Water 12.2 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.438 8.1e+003 0 Persistence Time: 1.81e+003 hr
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