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- Double-bond stereo
2-(2-Methyl-1-piperidinyl)-2-oxoethyl (2E)-3-[5-chloro-1-(2-chlorobenzyl)-3-methyl-1H-pyrazol-4-yl]acrylate
Cc1c(c(n(n1)Cc2ccccc2Cl)Cl)/C=C/C(=O)OCC(=O)N3CCCCC3C
InChI=1S/C22H25Cl2N3O3/c1-15-7-5-6-12-26(15)20(28)14-30-21(29)11-10-18-16(2)25-27(22(18)24)13-17-8-3-4-9-19(17)23/h3-4,8-11,15H,5-7,12-14H2,1-2H3/b11-10+
UDYXLVGOGCHLJW-ZHACJKMWSA-N
CSID:4758868, http://www.chemspider.com/Chemical-Structure.4758868.html (accessed 17:48, May 16, 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) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.59 (Adapted Stein & Brown method) Melting Pt (deg C): 233.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-011 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 0.03128 log Kow used: 5.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24699 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.160E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -12.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.536 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6073 Biowin2 (Non-Linear Model) : 0.4826 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8019 (months ) Biowin4 (Primary Survey Model) : 3.2331 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0272 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7665 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): 2.68E-007 Pa (2.01E-009 mm Hg) Log Koa (Koawin est ): 17.536 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.2 Octanol/air (Koa) model: 8.43E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.5019 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 96.1619 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.373 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.335 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.452E+004 Log Koc: 4.927 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.785E-002 L/mol-sec Kb Half-Life at pH 8: 288.060 days Kb Half-Life at pH 7: 7.887 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.516 (BCF = 3279) log Kow used: 5.48 (estimated) Volatilization from Water: Henry LC: 2.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.917E+010 hours (2.465E+009 days) Half-Life from Model Lake : 6.455E+011 hours (2.689E+010 days) Removal In Wastewater Treatment: Total removal: 87.89 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.15 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 4.63e-005 2.49 1000 Water 4.18 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 33.8 1.3e+004 0 Persistence Time: 4.24e+003 hr
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