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Ethyl 4-(7-nitro-3-oxido-2,1,3-benzoxadiazol-4-yl)-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)c2ccc(c3c2[n+](on3)[O-])[N+](=O)[O-]
InChI=1S/C13H15N5O6/c1-2-23-13(19)16-7-5-15(6-8-16)10-4-3-9(17(20)21)11-12(10)18(22)24-14-11/h3-4H,2,5-8H2,1H3
WEKPPFGPFSTMIB-UHFFFAOYSA-N
CSID:277365, http://www.chemspider.com/Chemical-Structure.277365.html (accessed 15:15, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.62 (Adapted Stein & Brown method) Melting Pt (deg C): 203.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 17.31 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0743e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.012E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1557 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9805 (months ) Biowin4 (Primary Survey Model) : 3.1569 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4650 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1773 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.5275 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.271 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4291 Log Koc: 3.633 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.314 (BCF = 20.62) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 4.01E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.684E+008 hours (1.119E+007 days) Half-Life from Model Lake : 2.928E+009 hours (1.22E+008 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.00218 4.54 1000 Water 13.5 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 0.146 1.3e+004 0 Persistence Time: 2.43e+003 hr
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