Try beta.chemspider
- Double-bond stereo
1-(3-Chlorophenyl)-1-oxo-2-propanyl (2E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)acrylate
CCOc1cc(cc(c1OC)Cl)/C=C/C(=O)OC(C)C(=O)c2cccc(c2)Cl
InChI=1S/C21H20Cl2O5/c1-4-27-18-11-14(10-17(23)21(18)26-3)8-9-19(24)28-13(2)20(25)15-6-5-7-16(22)12-15/h5-13H,4H2,1-3H3/b9-8+
DPTCXPLLXZAQDJ-CMDGGOBGSA-N
CSID:11741857, http://www.chemspider.com/Chemical-Structure.11741857.html (accessed 20:02, Jul 1, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.99 (Adapted Stein & Brown method) Melting Pt (deg C): 200.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-009 (Modified Grain method) Subcooled liquid VP: 7.81E-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): 0.1087 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.072253 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.585E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -9.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.308 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6260 Biowin2 (Non-Linear Model) : 0.7484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8520 (months ) Biowin4 (Primary Survey Model) : 3.2673 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3788 Biowin6 (MITI Non-Linear Model): 0.0456 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9307 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): 1.04E-005 Pa (7.81E-008 mm Hg) Log Koa (Koawin est ): 14.308 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.288 Octanol/air (Koa) model: 49.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.912 Mackay model : 0.958 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.4817 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 45.1417 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.021 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.843 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): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7566 Log Koc: 3.879 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 = 2.341 (BCF = 219.5) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 1.32E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.126E+007 hours (3.802E+006 days) Half-Life from Model Lake : 9.955E+008 hours (4.148E+007 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.000807 4.91 1000 Water 6.02 1.44e+003 1000 Soil 73.9 2.88e+003 1000 Sediment 20 1.3e+004 0 Persistence Time: 3.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight