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[5-(2-Nitrophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl](3,4,5-trimethoxyphenyl)methanone
COc1cc(cc(c1OC)OC)C(=O)N2C(CC(=N2)c3ccccc3)c4ccccc4[N+](=O)[O-]
InChI=1S/C25H23N3O6/c1-32-22-13-17(14-23(33-2)24(22)34-3)25(29)27-21(18-11-7-8-12-20(18)28(30)31)15-19(26-27)16-9-5-4-6-10-16/h4-14,21H,15H2,1-3H3
APMJNZBSKWKRDS-UHFFFAOYSA-N
CSID:2146774, http://www.chemspider.com/Chemical-Structure.2146774.html (accessed 17:51, Jul 27, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.18 (Adapted Stein & Brown method) Melting Pt (deg C): 262.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-013 (Modified Grain method) Subcooled liquid VP: 5.09E-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): 0.02751 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0013692 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.05E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.847E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -14.781 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7466 Biowin2 (Non-Linear Model) : 0.9235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8574 (months ) Biowin4 (Primary Survey Model) : 3.3098 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1611 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0011 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): 6.79E-009 Pa (5.09E-011 mm Hg) Log Koa (Koawin est ): 19.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 442 Octanol/air (Koa) model: 1.48E+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 = 115.9974 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.107 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 : 1.388E+006 Log Koc: 6.142 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 = 3.151 (BCF = 1416) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 4.05E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.106E+013 hours (1.294E+012 days) Half-Life from Model Lake : 3.388E+014 hours (1.412E+013 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 4.96e-006 2.21 1000 Water 6.16 1.44e+003 1000 Soil 75.1 2.88e+003 1000 Sediment 18.8 1.3e+004 0 Persistence Time: 3.5e+003 hr
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