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(1-Ethyl-4-nitro-1H-pyrazol-3-yl)[4-(2-furoyl)-1-piperazinyl]methanone
CCn1cc(c(n1)C(=O)N2CCN(CC2)C(=O)c3ccco3)[N+](=O)[O-]
InChI=1S/C15H17N5O5/c1-2-19-10-11(20(23)24)13(16-19)15(22)18-7-5-17(6-8-18)14(21)12-4-3-9-25-12/h3-4,9-10H,2,5-8H2,1H3
GKVCTIQAJOAMLQ-UHFFFAOYSA-N
CSID:738019, http://www.chemspider.com/Chemical-Structure.738019.html (accessed 08:23, May 23, 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) = -0.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.99 (Adapted Stein & Brown method) Melting Pt (deg C): 218.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-010 (Modified Grain method) Subcooled liquid VP: 1.29E-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): 236.3 log Kow used: -0.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16318 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.10E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.127E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.31 (KowWin est) Log Kaw used: -14.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.037 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6974 Biowin2 (Non-Linear Model) : 0.7212 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1536 (months ) Biowin4 (Primary Survey Model) : 3.6491 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0939 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4291 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): 1.72E-006 Pa (1.29E-008 mm Hg) Log Koa (Koawin est ): 14.037 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74 Octanol/air (Koa) model: 26.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.7289 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.430 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 326.8 Log Koc: 2.514 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.31 (estimated) Volatilization from Water: Henry LC: 1.1E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.92E+012 hours (4.133E+011 days) Half-Life from Model Lake : 1.082E+014 hours (4.509E+012 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 1.28e-007 2.86 1000 Water 49.1 1.44e+003 1000 Soil 50.8 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.18e+003 hr
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