Methyl 8-hydroxy-8-[2-(pentyloxy)phenyl]-5-octynoate
CCCCCOc1ccccc1C(CC#CCCCC(=O)OC)O
InChI=1S/C20H28O4/c1-3-4-11-16-24-19-14-10-9-12-17(19)18(21)13-7-5-6-8-15-20(22)23-2/h9-10,12,14,18,21H,3-4,6,8,11,13,15-16H2,1-2H3
ZQRYAWVNSTVEIJ-UHFFFAOYSA-N
CSID:10164593, http://www.chemspider.com/Chemical-Structure.10164593.html (accessed 14:24, Jun 6, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.28 (Adapted Stein & Brown method) Melting Pt (deg C): 168.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.92E-010 (Modified Grain method) Subcooled liquid VP: 2.71E-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): 1.959 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.992E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -8.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.697 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1625 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0049 (weeks ) Biowin4 (Primary Survey Model) : 4.0727 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8425 Biowin6 (MITI Non-Linear Model): 0.8721 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7011 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.61E-006 Pa (2.71E-008 mm Hg) Log Koa (Koawin est ): 13.697 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.83 Octanol/air (Koa) model: 12.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.4113 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.616 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2319 Log Koc: 3.365 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.361 (BCF = 22.95) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 3.25E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.285E+007 hours (1.369E+006 days) Half-Life from Model Lake : 3.583E+008 hours (1.493E+007 days) Removal In Wastewater Treatment: Total removal: 71.19 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.56 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 0.0185 3.23 1000 Water 14 360 1000 Soil 75.1 720 1000 Sediment 10.9 3.24e+003 0 Persistence Time: 833 hr
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