Try beta.chemspider
(4-Butyl-3,5-dioxo-1,2-diphenyl-4-pyrazolidinyl)methyl 4-chlorobenzoate
CCCCC1(C(=O)N(N(C1=O)c2ccccc2)c3ccccc3)COC(=O)c4ccc(cc4)Cl
InChI=1S/C27H25ClN2O4/c1-2-3-18-27(19-34-24(31)20-14-16-21(28)17-15-20)25(32)29(22-10-6-4-7-11-22)30(26(27)33)23-12-8-5-9-13-23/h4-17H,2-3,18-19H2,1H3
OZKQTMYKYQGCME-UHFFFAOYSA-N
CSID:153461, http://www.chemspider.com/Chemical-Structure.153461.html (accessed 15:27, Jun 3, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.16 (Adapted Stein & Brown method) Melting Pt (deg C): 280.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.22E-015 (Modified Grain method) Subcooled liquid VP: 4.8E-012 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): 0.01604 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.075064 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.04E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.825E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -9.906 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6929 Biowin2 (Non-Linear Model) : 0.8827 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2090 (months ) Biowin4 (Primary Survey Model) : 3.3486 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0238 Biowin6 (MITI Non-Linear Model): 0.0055 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9216 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): 6.4E-010 Pa (4.8E-012 mm Hg) Log Koa (Koawin est ): 15.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.69E+003 Octanol/air (Koa) model: 824 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 = 38.3142 E-12 cm3/molecule-sec Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.350 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 : 4.733E+005 Log Koc: 5.675 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.986E-002 L/mol-sec Kb Half-Life at pH 8: 201.271 days Kb Half-Life at pH 7: 5.511 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.625 (BCF = 4218) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 3.04E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.206E+008 hours (1.753E+007 days) Half-Life from Model Lake : 4.588E+009 hours (1.912E+008 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.0669 6.7 1000 Water 4.39 1.44e+003 1000 Soil 48.5 2.88e+003 1000 Sediment 47 1.3e+004 0 Persistence Time: 3.42e+003 hr
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