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Isopropyl 1-ethyl-4-[({1-[(2-nitrophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)amino]-1H-pyrazole-3-carboxylate
CCn1cc(c(n1)C(=O)OC(C)C)NC(=O)c2ccn(n2)COc3ccccc3[N+](=O)[O-]
InChI=1S/C20H22N6O6/c1-4-24-11-15(18(23-24)20(28)32-13(2)3)21-19(27)14-9-10-25(22-14)12-31-17-8-6-5-7-16(17)26(29)30/h5-11,13H,4,12H2,1-3H3,(H,21,27)
RXWDFUHHZBCDJN-UHFFFAOYSA-N
CSID:12537241, http://www.chemspider.com/Chemical-Structure.12537241.html (accessed 13:01, May 4, 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) = 3.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.05 (Adapted Stein & Brown method) Melting Pt (deg C): 270.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.72E-014 (Modified Grain method) Subcooled liquid VP: 1.84E-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): 0.8263 log Kow used: 3.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.254 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.72E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.621E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.41 (KowWin est) Log Kaw used: -17.561 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7481 Biowin2 (Non-Linear Model) : 0.9622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0797 (months ) Biowin4 (Primary Survey Model) : 3.6125 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0192 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6166 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): 2.45E-009 Pa (1.84E-011 mm Hg) Log Koa (Koawin est ): 20.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+003 Octanol/air (Koa) model: 2.3E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 210.2372 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.611 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 : 180.4 Log Koc: 2.256 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-002 L/mol-sec Kb Half-Life at pH 8: 282.672 days Kb Half-Life at pH 7: 7.739 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.927 (BCF = 84.56) log Kow used: 3.41 (estimated) Volatilization from Water: Henry LC: 6.72E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.833E+016 hours (7.636E+014 days) Half-Life from Model Lake : 1.999E+017 hours (8.33E+015 days) Removal In Wastewater Treatment: Total removal: 11.14 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.97 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 2.97e-008 1.22 1000 Water 9.38 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.643 1.3e+004 0 Persistence Time: 2.81e+003 hr
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