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Methyl 5-butyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate
CCCCN1C(=O)C2C(C1=O)NN=C2C(=O)OC
InChI=1S/C11H15N3O4/c1-3-4-5-14-9(15)6-7(10(14)16)12-13-8(6)11(17)18-2/h6-7,12H,3-5H2,1-2H3
DFPKZZMEOGDHDQ-UHFFFAOYSA-N
CSID:2229382, http://www.chemspider.com/Chemical-Structure.2229382.html (accessed 17:20, Apr 30, 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) = -0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.38 (Adapted Stein & Brown method) Melting Pt (deg C): 208.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.49E-010 (Modified Grain method) Subcooled liquid VP: 4.8E-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): 4368 log Kow used: -0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0272e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.188E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.70 (KowWin est) Log Kaw used: -9.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9096 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0780 (weeks ) Biowin4 (Primary Survey Model) : 3.9804 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4764 Biowin6 (MITI Non-Linear Model): 0.2191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6879 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): 6.4E-006 Pa (4.8E-008 mm Hg) Log Koa (Koawin est ): 8.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.469 Octanol/air (Koa) model: 7.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.944 Mackay model : 0.974 Octanol/air (Koa) model: 0.00634 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.1315 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.165 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 105.5 Log Koc: 2.023 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.377E-006 L/mol-sec Kb Half-Life at pH 8: 1.595E+004 years Kb Half-Life at pH 7: 1.595E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.70 (estimated) Volatilization from Water: Henry LC: 1.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.212E+007 hours (2.588E+006 days) Half-Life from Model Lake : 6.776E+008 hours (2.823E+007 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 0.00898 2.33 1000 Water 39.1 360 1000 Soil 60.8 720 1000 Sediment 0.0717 3.24e+003 0 Persistence Time: 569 hr
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