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- Double-bond stereo
Methyl 4-{[(2Z)-3-({2-amino-6-[(ethoxycarbonyl)amino]-3-nitro-4-pyridinyl}amino)-2-(hydroxyimino)propyl](methyl)amino}benzoate
CCOC(=O)Nc1cc(c(c(n1)N)[N+](=O)[O-])NC/C(=N/O)/CN(C)c2ccc(cc2)C(=O)OC
InChI=1S/C20H25N7O7/c1-4-34-20(29)24-16-9-15(17(27(31)32)18(21)23-16)22-10-13(25-30)11-26(2)14-7-5-12(6-8-14)19(28)33-3/h5-9,30H,4,10-11H2,1-3H3,(H4,21,22,23,24,29)/b25-13-
NPTIWFOPGCISPM-MXAYSNPKSA-N
CSID:4721525, http://www.chemspider.com/Chemical-Structure.4721525.html (accessed 11:53, May 14, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.62 (Adapted Stein & Brown method) Melting Pt (deg C): 275.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-017 (Modified Grain method) Subcooled liquid VP: 1.18E-014 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): 0.4502 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.835E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -24.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 28.125 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3575 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3335 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9525 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8328 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8334 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): 1.57E-012 Pa (1.18E-014 mm Hg) Log Koa (Koawin est ): 28.125 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+006 Octanol/air (Koa) model: 3.27E+015 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 = 227.5009 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.564 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.312E+005 Log Koc: 5.118 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.841E-004 L/mol-sec Kb Half-Life at pH 8: 22.318 years Kb Half-Life at pH 7: 223.185 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.328 (BCF = 212.8) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 1.56E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.184E+022 hours (3.41E+021 days) Half-Life from Model Lake : 8.928E+023 hours (3.72E+022 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 3.88e-012 1.13 1000 Water 4.12 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.47 3.89e+004 0 Persistence Time: 8.06e+003 hr
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