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- Double-bond stereo
(4Z)-1-(3-Chloro-4-methylphenyl)-4-{4-[methyl(3-methylbutyl)amino]benzylidene}-3,5-pyrazolidinedione
Cc1ccc(cc1Cl)N2C(=O)/C(=C\c3ccc(cc3)N(C)CCC(C)C)/C(=O)N2
InChI=1S/C23H26ClN3O2/c1-15(2)11-12-26(4)18-9-6-17(7-10-18)13-20-22(28)25-27(23(20)29)19-8-5-16(3)21(24)14-19/h5-10,13-15H,11-12H2,1-4H3,(H,25,28)/b20-13-
NCFZVJJPLYUXPN-MOSHPQCFSA-N
CSID:1400238, http://www.chemspider.com/Chemical-Structure.1400238.html (accessed 03:17, Jul 9, 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) = 5.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.01 (Adapted Stein & Brown method) Melting Pt (deg C): 262.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-013 (Modified Grain method) Subcooled liquid VP: 5.14E-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): 0.07539 log Kow used: 5.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3153 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.46E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.347E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.31 (KowWin est) Log Kaw used: -10.998 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2184 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7526 (months ) Biowin4 (Primary Survey Model) : 2.7315 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8104 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1069 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): 6.85E-009 Pa (5.14E-011 mm Hg) Log Koa (Koawin est ): 16.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 438 Octanol/air (Koa) model: 4.99E+003 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 = 180.8556 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.710 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 : 1.951E+005 Log Koc: 5.290 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 = 3.389 (BCF = 2447) log Kow used: 5.31 (estimated) Volatilization from Water: Henry LC: 2.46E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.831E+009 hours (2.013E+008 days) Half-Life from Model Lake : 5.27E+010 hours (2.196E+009 days) Removal In Wastewater Treatment: Total removal: 85.36 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.63 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 0.0119 1.28 1000 Water 5.82 1.44e+003 1000 Soil 59.9 2.88e+003 1000 Sediment 34.2 1.3e+004 0 Persistence Time: 3.11e+003 hr
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