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- Double-bond stereo
(4E)-2-(4-Nitrophenyl)-4-({[2-(1-piperazinyl)ethyl]amino}methylene)-5-propyl-2,4-dihydro-3H-pyrazol-3-one
CCCC\1=NN(C(=O)/C1=C/NCCN2CCNCC2)c3ccc(cc3)[N+](=O)[O-]
InChI=1S/C19H26N6O3/c1-2-3-18-17(14-21-10-13-23-11-8-20-9-12-23)19(26)24(22-18)15-4-6-16(7-5-15)25(27)28/h4-7,14,20-21H,2-3,8-13H2,1H3/b17-14+
DCLQYRGRDHSUPE-SAPNQHFASA-N
CSID:4660588, http://www.chemspider.com/Chemical-Structure.4660588.html (accessed 07:00, May 29, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.25 (Adapted Stein & Brown method) Melting Pt (deg C): 244.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.21E-012 (Modified Grain method) Subcooled liquid VP: 5.23E-010 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): 47.5 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82398 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.366E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -18.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.944 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3609 Biowin2 (Non-Linear Model) : 0.0068 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9696 (months ) Biowin4 (Primary Survey Model) : 2.9804 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3274 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0092 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): 6.97E-008 Pa (5.23E-010 mm Hg) Log Koa (Koawin est ): 19.944 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43 Octanol/air (Koa) model: 2.16E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.6341 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.639 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 5.802E+004 Log Koc: 4.764 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 = 0.655 (BCF = 4.521) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 1.6E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.194E+016 hours (2.997E+015 days) Half-Life from Model Lake : 7.848E+017 hours (3.27E+016 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 3.61e-010 0.916 1000 Water 28.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.68e+003 hr
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