Try beta.chemspider
Ethyl (4-{[4-(2,4-dichlorophenoxy)butanoyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetate
CCOC(=O)Cn1c(c(c(n1)C)NC(=O)CCCOc2ccc(cc2Cl)Cl)C
InChI=1S/C19H23Cl2N3O4/c1-4-27-18(26)11-24-13(3)19(12(2)23-24)22-17(25)6-5-9-28-16-8-7-14(20)10-15(16)21/h7-8,10H,4-6,9,11H2,1-3H3,(H,22,25)
JOMDELPHPHSAQZ-UHFFFAOYSA-N
CSID:4101557, http://www.chemspider.com/Chemical-Structure.4101557.html (accessed 00:33, May 22, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.66 (Adapted Stein & Brown method) Melting Pt (deg C): 238.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.51E-012 (Modified Grain method) Subcooled liquid VP: 1.1E-009 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): 0.3921 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.73813 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.920E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -13.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.577 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8044 Biowin2 (Non-Linear Model) : 0.9556 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7176 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2735 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4709 Biowin6 (MITI Non-Linear Model): 0.0772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1659 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): 1.47E-007 Pa (1.1E-009 mm Hg) Log Koa (Koawin est ): 17.577 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.5 Octanol/air (Koa) model: 9.27E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.6749 E-12 cm3/molecule-sec Half-Life = 0.176 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.115 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1571 Log Koc: 3.196 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.651 (BCF = 447.4) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 1.45E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.357E+011 hours (3.482E+010 days) Half-Life from Model Lake : 9.116E+012 hours (3.798E+011 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 3e-006 4.23 1000 Water 3.72 4.32e+003 1000 Soil 92.4 8.64e+003 1000 Sediment 3.92 3.89e+004 0 Persistence Time: 8.42e+003 hr
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