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- Double-bond stereo
2-Methyl-2-propanyl (2Z)-2-(2-nitrobenzylidene)-3-oxobutanoate
O=[N+]([O-])c1ccccc1\C=C(\C(=O)C)C(=O)OC(C)(C)C
InChI=1S/C15H17NO5/c1-10(17)12(14(18)21-15(2,3)4)9-11-7-5-6-8-13(11)16(19)20/h5-9H,1-4H3/b12-9-
RWGQHWHZNDLHAJ-XFXZXTDPSA-N
CSID:8740876, http://www.chemspider.com/Chemical-Structure.8740876.html (accessed 14:08, Jul 1, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.26 (Adapted Stein & Brown method) Melting Pt (deg C): 143.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-006 (Modified Grain method) Subcooled liquid VP: 2E-005 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): 22.2 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.601 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.158E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -9.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3009 Biowin2 (Non-Linear Model) : 0.1502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2914 (weeks-months) Biowin4 (Primary Survey Model) : 3.3724 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2277 Biowin6 (MITI Non-Linear Model): 0.0176 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7058 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): 0.00267 Pa (2E-005 mm Hg) Log Koa (Koawin est ): 11.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00113 Octanol/air (Koa) model: 0.239 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.039 Mackay model : 0.0826 Octanol/air (Koa) model: 0.95 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.2064 E-12 cm3/molecule-sec Half-Life = 0.379 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.550 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec Half-Life = 0.202 Days (at 7E11 mol/cm3) Half-Life = 4.851 Hrs Fraction sorbed to airborne particulates (phi): 0.0608 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 352.8 Log Koc: 2.548 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.456E-004 L/mol-sec Kb Half-Life at pH 8: 29.457 years Kb Half-Life at pH 7: 294.572 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.467 (BCF = 29.3) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 1.62E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.168E+007 hours (2.57E+006 days) Half-Life from Model Lake : 6.729E+008 hours (2.804E+007 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.000133 3.16 1000 Water 13.7 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.207 8.1e+003 0 Persistence Time: 1.74e+003 hr
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