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2-Phenoxyethyl 5-bromo-4-pentynoate
c1ccc(cc1)OCCOC(=O)CCC#CBr
InChI=1S/C13H13BrO3/c14-9-5-4-8-13(15)17-11-10-16-12-6-2-1-3-7-12/h1-3,6-7H,4,8,10-11H2
ZDAHXRFPFNURKO-UHFFFAOYSA-N
CSID:529449, http://www.chemspider.com/Chemical-Structure.529449.html (accessed 20:36, Jul 5, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.97 (Adapted Stein & Brown method) Melting Pt (deg C): 123.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.23E-005 (Modified Grain method) Subcooled liquid VP: 0.000119 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): 23.28 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.31E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.066E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -5.420 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9941 Biowin2 (Non-Linear Model) : 0.9222 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6756 (weeks-months) Biowin4 (Primary Survey Model) : 3.7654 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7026 Biowin6 (MITI Non-Linear Model): 0.3726 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3900 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): 0.0159 Pa (0.000119 mm Hg) Log Koa (Koawin est ): 8.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000189 Octanol/air (Koa) model: 0.000105 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00678 Mackay model : 0.0149 Octanol/air (Koa) model: 0.00831 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.8749 E-12 cm3/molecule-sec Half-Life = 0.275 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.302 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000420 E-17 cm3/molecule-sec Half-Life = 2728.568 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1254 Log Koc: 3.098 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.059E-001 L/mol-sec Kb Half-Life at pH 8: 75.785 days Kb Half-Life at pH 7: 2.075 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.769 (BCF = 58.8) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 9.31E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.084E+004 hours (451.8 days) Half-Life from Model Lake : 1.184E+005 hours (4934 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.198 6.6 1000 Water 16.9 900 1000 Soil 82.3 1.8e+003 1000 Sediment 0.621 8.1e+003 0 Persistence Time: 1.18e+003 hr
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