- Double-bond stereo
Ethyl (2E)-3-[4-(3-butyn-2-yloxy)phenyl]-2-butenoate
CCOC(=O)/C=C(\C)/c1ccc(cc1)OC(C)C#C
InChI=1S/C16H18O3/c1-5-13(4)19-15-9-7-14(8-10-15)12(3)11-16(17)18-6-2/h1,7-11,13H,6H2,2-4H3/b12-11+
SOHMNXKBSCVJTK-VAWYXSNFSA-N
CSID:4944208, http://www.chemspider.com/Chemical-Structure.4944208.html (accessed 05:38, Apr 20, 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) = 4.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 338.03 (Adapted Stein & Brown method) Melting Pt (deg C): 98.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.89E-005 (Modified Grain method) Subcooled liquid VP: 0.000253 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): 6.643 log Kow used: 4.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8676 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Propargyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.502E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.10 (KowWin est) Log Kaw used: -5.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9307 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7104 (weeks-months) Biowin4 (Primary Survey Model) : 3.7811 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5216 Biowin6 (MITI Non-Linear Model): 0.4339 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3521 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): 0.0337 Pa (0.000253 mm Hg) Log Koa (Koawin est ): 9.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.89E-005 Octanol/air (Koa) model: 0.000511 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0032 Mackay model : 0.00706 Octanol/air (Koa) model: 0.0392 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.4311 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.797 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.653000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.014 Hrs Fraction sorbed to airborne particulates (phi): 0.00513 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3090 Log Koc: 3.490 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.237E-003 L/mol-sec Kb Half-Life at pH 8: 3.521 years Kb Half-Life at pH 7: 35.212 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.460 (BCF = 288.7) log Kow used: 4.10 (estimated) Volatilization from Water: Henry LC: 1.48E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6360 hours (265 days) Half-Life from Model Lake : 6.951E+004 hours (2896 days) Removal In Wastewater Treatment: Total removal: 34.84 percent Total biodegradation: 0.36 percent Total sludge adsorption: 34.47 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0524 1.29 1000 Water 16.5 900 1000 Soil 78.5 1.8e+003 1000 Sediment 4.93 8.1e+003 0 Persistence Time: 1.13e+003 hr
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