Try beta.chemspider
1-Phenyl-1-pentyn-3-ol
CCC(C#CC1=CC=CC=C1)O
InChI=1S/C11H12O/c1-2-11(12)9-8-10-6-4-3-5-7-10/h3-7,11-12H,2H2,1H3
QWCMSASONHVIHV-UHFFFAOYSA-N
CSID:9964182, http://www.chemspider.com/Chemical-Structure.9964182.html (accessed 00:36, May 29, 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) = 2.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 273.78 (Adapted Stein & Brown method) Melting Pt (deg C): 70.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000267 (Modified Grain method) Subcooled liquid VP: 0.000715 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): 2642 log Kow used: 2.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1838.9 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 : 5.10E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.131E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.25 (KowWin est) Log Kaw used: -5.681 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9581 Biowin2 (Non-Linear Model) : 0.9747 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0271 (weeks ) Biowin4 (Primary Survey Model) : 3.7509 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4369 Biowin6 (MITI Non-Linear Model): 0.4637 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4904 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): 0.0953 Pa (0.000715 mm Hg) Log Koa (Koawin est ): 7.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.15E-005 Octanol/air (Koa) model: 2.09E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00114 Mackay model : 0.00251 Octanol/air (Koa) model: 0.00167 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.8278 E-12 cm3/molecule-sec Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.393 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): 0.00182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 159.2 Log Koc: 2.202 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 = 0.383 (BCF = 2.417) log Kow used: 2.25 (estimated) Volatilization from Water: Henry LC: 5.1E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.453E+004 hours (605.5 days) Half-Life from Model Lake : 1.586E+005 hours (6610 days) Removal In Wastewater Treatment: Total removal: 2.56 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.46 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 0.393 6.73 1000 Water 25.5 360 1000 Soil 74 720 1000 Sediment 0.122 3.24e+003 0 Persistence Time: 526 hr
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