Try beta.chemspider
4-Phenyl-3-butyn-2-ol
CC(C#Cc1ccccc1)O
InChI=1S/C10H10O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,1H3
JYOZFNMFSVAZAW-UHFFFAOYSA-N
CSID:506708, http://www.chemspider.com/Chemical-Structure.506708.html (accessed 12:44, Jun 10, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 257.10 (Adapted Stein & Brown method) Melting Pt (deg C): 60.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000957 (Modified Grain method) Subcooled liquid VP: 0.00203 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): 8011 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5778.3 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 : 3.84E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.298E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -5.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9648 Biowin2 (Non-Linear Model) : 0.9792 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0581 (weeks ) Biowin4 (Primary Survey Model) : 3.7712 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4292 Biowin6 (MITI Non-Linear Model): 0.4576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4645 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): 0.271 Pa (0.00203 mm Hg) Log Koa (Koawin est ): 7.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.11E-005 Octanol/air (Koa) model: 8.99E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0004 Mackay model : 0.000886 Octanol/air (Koa) model: 0.000719 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.1173 E-12 cm3/molecule-sec Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.655 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): 0.000643 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 82.37 Log Koc: 1.916 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 = 0.005 (BCF = 1.012) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 3.84E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.844E+004 hours (768.2 days) Half-Life from Model Lake : 2.012E+005 hours (8384 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.39 7.24 1000 Water 30.1 360 1000 Soil 69.4 720 1000 Sediment 0.0848 3.24e+003 0 Persistence Time: 510 hr
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