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11-[4-(3-Hydroxy-3-methyl-1-butyn-1-yl)phenoxy]-1-undecanol
CC(C)(C#Cc1ccc(cc1)OCCCCCCCCCCCO)O
InChI=1S/C22H34O3/c1-22(2,24)17-16-20-12-14-21(15-13-20)25-19-11-9-7-5-3-4-6-8-10-18-23/h12-15,23-24H,3-11,18-19H2,1-2H3
QCDWSSLFTOOSGQ-UHFFFAOYSA-N
CSID:2699538, http://www.chemspider.com/Chemical-Structure.2699538.html (accessed 04:48, 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) = 6.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 458.75 (Adapted Stein & Brown method) Melting Pt (deg C): 193.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-011 (Modified Grain method) Subcooled liquid VP: 1.2E-009 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): 0.03661 log Kow used: 6.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.11832 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.541E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.15 (KowWin est) Log Kaw used: -7.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6893 Biowin2 (Non-Linear Model) : 0.4332 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3231 (weeks-months) Biowin4 (Primary Survey Model) : 3.4009 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6825 Biowin6 (MITI Non-Linear Model): 0.6206 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5577 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): 1.6E-007 Pa (1.2E-009 mm Hg) Log Koa (Koawin est ): 13.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 18.8 Octanol/air (Koa) model: 4.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.9167 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.947 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2127 Log Koc: 3.328 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.883 (BCF = 76.4) log Kow used: 6.15 (estimated) Volatilization from Water: Henry LC: 1.88E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.797E+005 hours (2.415E+004 days) Half-Life from Model Lake : 6.324E+006 hours (2.635E+005 days) Removal In Wastewater Treatment: Total removal: 92.70 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.93 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 0.0556 3.88 1000 Water 3.4 900 1000 Soil 35.9 1.8e+003 1000 Sediment 60.7 8.1e+003 0 Persistence Time: 2.72e+003 hr
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