Try beta.chemspider
2-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-2-oxoethyl 5-nitro-2-(1-piperidinyl)benzoate
Cc1c(c(=O)n(n1C)c2ccccc2)NC(=O)COC(=O)c3cc(ccc3N4CCCCC4)[N+](=O)[O-]
InChI=1S/C25H27N5O6/c1-17-23(24(32)29(27(17)2)18-9-5-3-6-10-18)26-22(31)16-36-25(33)20-15-19(30(34)35)11-12-21(20)28-13-7-4-8-14-28/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3,(H,26,31)
CWNQTPPBWKYUSO-UHFFFAOYSA-N
CSID:3971770, http://www.chemspider.com/Chemical-Structure.3971770.html (accessed 08:29, May 11, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 713.77 (Adapted Stein & Brown method) Melting Pt (deg C): 312.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-017 (Modified Grain method) Subcooled liquid VP: 7.13E-014 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): 0.1062 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 260.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.580E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -15.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.967 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5147 Biowin2 (Non-Linear Model) : 0.4599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7922 (months ) Biowin4 (Primary Survey Model) : 3.1786 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3435 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1273 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): 9.51E-012 Pa (7.13E-014 mm Hg) Log Koa (Koawin est ): 19.967 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.16E+005 Octanol/air (Koa) model: 2.28E+007 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 = 65.8264 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.950 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs 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 : 7.032E+004 Log Koc: 4.847 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.324E+000 L/mol-sec Kb Half-Life at pH 8: 2.414 days Kb Half-Life at pH 7: 24.137 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.438 (BCF = 274.1) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 3.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.103E+014 hours (1.71E+013 days) Half-Life from Model Lake : 4.476E+015 hours (1.865E+014 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.000447 3.36 1000 Water 8.41 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.06 1.3e+004 0 Persistence Time: 2.93e+003 hr
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