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- Double-bond stereo
- 1 of 1 defined stereocentres
(2S)-1-(4-Ethylphenyl)-1-oxo-2-propanyl (2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)acrylate
Clc1cc(cc(OCC)c1OC)\C=C\C(=O)O[C@H](C(=O)c2ccc(cc2)CC)C
InChI=1S/C23H25ClO5/c1-5-16-7-10-18(11-8-16)22(26)15(3)29-21(25)12-9-17-13-19(24)23(27-4)20(14-17)28-6-2/h7-15H,5-6H2,1-4H3/b12-9+/t15-/m0/s1
HUWRSHINVXKEEV-RZXPCSSPSA-N
CSID:5587859, http://www.chemspider.com/Chemical-Structure.5587859.html (accessed 16:37, May 21, 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) = 5.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.50 (Adapted Stein & Brown method) Melting Pt (deg C): 201.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-010 (Modified Grain method) Subcooled liquid VP: 6.01E-008 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): 0.05492 log Kow used: 5.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.61E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.250E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.43 (KowWin est) Log Kaw used: -8.972 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.402 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8661 Biowin2 (Non-Linear Model) : 0.9775 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9979 (months ) Biowin4 (Primary Survey Model) : 3.3734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3363 Biowin6 (MITI Non-Linear Model): 0.0605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7298 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): 8.01E-006 Pa (6.01E-008 mm Hg) Log Koa (Koawin est ): 14.402 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.374 Octanol/air (Koa) model: 61.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.4215 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 50.0815 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.707 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.563 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): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.462E+004 Log Koc: 4.165 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.172E+000 L/mol-sec Kb Half-Life at pH 8: 2.529 days Kb Half-Life at pH 7: 25.286 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.645 (BCF = 441.3) log Kow used: 5.43 (estimated) Volatilization from Water: Henry LC: 2.61E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.58E+007 hours (1.908E+006 days) Half-Life from Model Lake : 4.997E+008 hours (2.082E+007 days) Removal In Wastewater Treatment: Total removal: 87.33 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.59 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 0.00171 4.49 1000 Water 4.38 1.44e+003 1000 Soil 62.9 2.88e+003 1000 Sediment 32.8 1.3e+004 0 Persistence Time: 4.12e+003 hr
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