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Ethyl 5-(2-methyl-5-nitrophenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate
CCOC(=O)C1=NNC2C1C(=O)N(C2=O)c3cc(ccc3C)[N+](=O)[O-]
InChI=1S/C15H14N4O6/c1-3-25-15(22)12-10-11(16-17-12)14(21)18(13(10)20)9-6-8(19(23)24)5-4-7(9)2/h4-6,10-11,16H,3H2,1-2H3
OWQOAHQMXWIAFZ-UHFFFAOYSA-N
CSID:2203205, http://www.chemspider.com/Chemical-Structure.2203205.html (accessed 06:41, Jul 6, 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) = -0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.01 (Adapted Stein & Brown method) Melting Pt (deg C): 262.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-013 (Modified Grain method) Subcooled liquid VP: 4.84E-011 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): 311.2 log Kow used: -0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1522.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.67E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.772E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.44 (KowWin est) Log Kaw used: -11.450 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5065 Biowin2 (Non-Linear Model) : 0.5595 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3297 (weeks-months) Biowin4 (Primary Survey Model) : 3.4002 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0211 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1611 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): 6.45E-009 Pa (4.84E-011 mm Hg) Log Koa (Koawin est ): 11.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 465 Octanol/air (Koa) model: 0.0251 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.668 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.6023 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.417 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 : 292.8 Log Koc: 2.467 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.301E-006 L/mol-sec Kb Half-Life at pH 8: 1.688E+004 years Kb Half-Life at pH 7: 1.688E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.44 (estimated) Volatilization from Water: Henry LC: 8.67E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.257E+010 hours (5.236E+008 days) Half-Life from Model Lake : 1.371E+011 hours (5.712E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0331 2.83 1000 Water 47.3 900 1000 Soil 52.6 1.8e+003 1000 Sediment 0.091 8.1e+003 0 Persistence Time: 890 hr
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