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- Double-bond stereo
8-Allyl-6-{(E)-[(2,4-dinitrophenyl)hydrazono]methyl}-5-hydroxy-2-(1-pyrrolidinyl)pyrido[2,3-d]pyrimidin-7(8H)-one
[O-][N+](=O)c4ccc(N\N=C\C=2C(=O)N(CC=C)c1nc(ncc1C=2O)N3CCCC3)c(c4)[N+]([O-])=O
InChI=1S/C21H20N8O6/c1-2-7-27-19-14(11-22-21(24-19)26-8-3-4-9-26)18(30)15(20(27)31)12-23-25-16-6-5-13(28(32)33)10-17(16)29(34)35/h2,5-6,10-12,25,30H,1,3-4,7-9H2/b23-12+
KFBDPEATEASTLG-FSJBWODESA-N
CSID:10589104, http://www.chemspider.com/Chemical-Structure.10589104.html (accessed 12:08, May 13, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.12 (Adapted Stein & Brown method) Melting Pt (deg C): 309.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-020 (Modified Grain method) Subcooled liquid VP: 5.13E-017 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): 65.02 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40.773 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Dinitrobenzenes Hydrazines Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.37E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.189E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -21.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2776 Biowin2 (Non-Linear Model) : 0.0066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9040 (months ) Biowin4 (Primary Survey Model) : 3.2727 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6651 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1880 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): 6.84E-015 Pa (5.13E-017 mm Hg) Log Koa (Koawin est ): 22.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.39E+008 Octanol/air (Koa) model: 7.66E+009 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 = 190.4516 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 64.379997 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 25.633 Min 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 : 1.645E+004 Log Koc: 4.216 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.91 (estimated) Volatilization from Water: Henry LC: 6.37E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.015E+020 hours (8.394E+018 days) Half-Life from Model Lake : 2.198E+021 hours (9.157E+019 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 2.87e-006 0.324 1000 Water 44.3 1.44e+003 1000 Soil 55.6 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.27e+003 hr
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