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Methyl 2-[4-(4-hydroxy-1-butyn-1-yl)phenyl]-2-methylpropanoate
CC(C)(c1ccc(cc1)C#CCCO)C(=O)OC
InChI=1S/C15H18O3/c1-15(2,14(17)18-3)13-9-7-12(8-10-13)6-4-5-11-16/h7-10,16H,5,11H2,1-3H3
QZGRXTVHAIGNKD-UHFFFAOYSA-N
CSID:2613401, http://www.chemspider.com/Chemical-Structure.2613401.html (accessed 07:34, Apr 25, 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) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.36 (Adapted Stein & Brown method) Melting Pt (deg C): 130.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.83E-007 (Modified Grain method) Subcooled liquid VP: 3.21E-006 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): 330.9 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 393.19 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Propargyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.772E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -8.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7793 Biowin2 (Non-Linear Model) : 0.9519 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7429 (weeks-months) Biowin4 (Primary Survey Model) : 3.6973 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6848 Biowin6 (MITI Non-Linear Model): 0.6597 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2380 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): 0.000428 Pa (3.21E-006 mm Hg) Log Koa (Koawin est ): 10.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00701 Octanol/air (Koa) model: 0.0208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.202 Mackay model : 0.359 Octanol/air (Koa) model: 0.625 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.1090 E-12 cm3/molecule-sec Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.656 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 211.2 Log Koc: 2.325 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec Kb Half-Life at pH 8: 77.391 years Kb Half-Life at pH 7: 773.912 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.800 (BCF = 6.312) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 1.78E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.162E+006 hours (2.151E+005 days) Half-Life from Model Lake : 5.632E+007 hours (2.346E+006 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.00179 7.24 1000 Water 13.9 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.201 8.1e+003 0 Persistence Time: 1.73e+003 hr
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