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- Double-bond stereo
(4Z)-4-[4-(Dipropylamino)benzylidene]-1-(4-fluorophenyl)-3,5-pyrazolidinedione
CCCN(CCC)c1ccc(cc1)/C=C\2/C(=O)NN(C2=O)c3ccc(cc3)F
InChI=1S/C22H24FN3O2/c1-3-13-25(14-4-2)18-9-5-16(6-10-18)15-20-21(27)24-26(22(20)28)19-11-7-17(23)8-12-19/h5-12,15H,3-4,13-14H2,1-2H3,(H,24,27)/b20-15-
DVTAPCUAGQWSKN-HKWRFOASSA-N
CSID:4740153, http://www.chemspider.com/Chemical-Structure.4740153.html (accessed 01:47, May 21, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.03 (Adapted Stein & Brown method) Melting Pt (deg C): 249.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.73E-013 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 0.7074 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 49.979 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.194E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -10.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4493 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6945 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0229 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5927 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1309 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): 3.25E-008 Pa (2.44E-010 mm Hg) Log Koa (Koawin est ): 15.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 92.2 Octanol/air (Koa) model: 419 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 = 182.1209 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.705 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.475E+005 Log Koc: 5.169 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 = 2.682 (BCF = 480.7) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 3.52E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.249E+009 hours (1.354E+008 days) Half-Life from Model Lake : 3.544E+010 hours (1.477E+009 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 0.00268 1.27 1000 Water 4.16 4.32e+003 1000 Soil 91 8.64e+003 1000 Sediment 4.84 3.89e+004 0 Persistence Time: 7.25e+003 hr
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