Try beta.chemspider
- Double-bond stereo
- 1 of 1 defined stereocentres
2-{4-[(2S)-2-Butanyl]phenyl}-2-oxoethyl (2E)-3-(2,4-dichlorophenyl)acrylate
Clc2cc(Cl)ccc2/C=C/C(=O)OCC(=O)c1ccc(cc1)[C@@H](C)CC
InChI=1S/C21H20Cl2O3/c1-3-14(2)15-4-6-17(7-5-15)20(24)13-26-21(25)11-9-16-8-10-18(22)12-19(16)23/h4-12,14H,3,13H2,1-2H3/b11-9+/t14-/m0/s1
NLFXCJHPTIJBGW-MARXPDLDSA-N
CSID:6181714, http://www.chemspider.com/Chemical-Structure.6181714.html (accessed 14:39, May 13, 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) = 6.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.89 (Adapted Stein & Brown method) Melting Pt (deg C): 178.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-009 (Modified Grain method) Subcooled liquid VP: 3.13E-007 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): 0.01109 log Kow used: 6.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.026129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.53E-009 atm-m3/mole Group Method: 1.23E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.728E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.43 (KowWin est) Log Kaw used: -6.646 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.076 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4321 Biowin2 (Non-Linear Model) : 0.0851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9641 (months ) Biowin4 (Primary Survey Model) : 3.0907 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1817 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1921 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): 4.17E-005 Pa (3.13E-007 mm Hg) Log Koa (Koawin est ): 13.076 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0719 Octanol/air (Koa) model: 2.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.722 Mackay model : 0.852 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.8545 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 32.5145 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 4.299 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.948 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): 0.787 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.578E+004 Log Koc: 4.661 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.873E-001 L/mol-sec Kb Half-Life at pH 8: 42.833 days Kb Half-Life at pH 7: 1.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.414 (BCF = 2596) log Kow used: 6.43 (estimated) Volatilization from Water: Henry LC: 5.53E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.094E+005 hours (8726 days) Half-Life from Model Lake : 2.285E+006 hours (9.52E+004 days) Removal In Wastewater Treatment: Total removal: 93.33 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.55 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 0.0275 6.47 1000 Water 1.83 1.44e+003 1000 Soil 40.2 2.88e+003 1000 Sediment 57.9 1.3e+004 0 Persistence Time: 5.04e+003 hr
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