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2-Oxo-2-(2-oxo-1-pyrrolidinyl)ethyl (3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetate
Cc1c(c(n(n1)CC(=O)OCC(=O)N2CCCC2=O)C)[N+](=O)[O-]
InChI=1S/C13H16N4O6/c1-8-13(17(21)22)9(2)16(14-8)6-12(20)23-7-11(19)15-5-3-4-10(15)18/h3-7H2,1-2H3
ZPKPWEGLDPBCGM-UHFFFAOYSA-N
CSID:4031133, http://www.chemspider.com/Chemical-Structure.4031133.html (accessed 14:54, Apr 26, 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) = 1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.32 (Adapted Stein & Brown method) Melting Pt (deg C): 220.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.69E-011 (Modified Grain method) Subcooled liquid VP: 1.06E-008 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): 416.6 log Kow used: 1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22260 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.901E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.10 (KowWin est) Log Kaw used: -12.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5716 Biowin2 (Non-Linear Model) : 0.7556 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3034 (weeks-months) Biowin4 (Primary Survey Model) : 3.3634 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1444 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2577 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): 1.41E-006 Pa (1.06E-008 mm Hg) Log Koa (Koawin est ): 13.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12 Octanol/air (Koa) model: 11.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.1157 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.171 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 52.21 Log Koc: 1.718 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.980E-001 L/mol-sec Kb Half-Life at pH 8: 16.110 days Kb Half-Life at pH 7: 161.095 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.144 (BCF = 1.394) log Kow used: 1.10 (estimated) Volatilization from Water: Henry LC: 6.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.647E+011 hours (6.864E+009 days) Half-Life from Model Lake : 1.797E+012 hours (7.488E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 9.96e-006 4.34 1000 Water 39.4 900 1000 Soil 60.5 1.8e+003 1000 Sediment 0.0852 8.1e+003 0 Persistence Time: 1.07e+003 hr
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