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1-(Phenylethynyl)cyclohexanol
c1ccc(cc1)C#CC2(CCCCC2)O
InChI=1S/C14H16O/c15-14(10-5-2-6-11-14)12-9-13-7-3-1-4-8-13/h1,3-4,7-8,15H,2,5-6,10-11H2
LBEMYSKBSYEVAG-UHFFFAOYSA-N
CSID:516171, http://www.chemspider.com/Chemical-Structure.516171.html (accessed 07:44, Apr 23, 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) = 3.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 319.09 (Adapted Stein & Brown method) Melting Pt (deg C): 104.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.62E-006 (Modified Grain method) Subcooled liquid VP: 3.94E-005 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): 125.1 log Kow used: 3.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 328.69 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 : 5.26E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.395E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.57 (KowWin est) Log Kaw used: -5.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.237 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5964 Biowin2 (Non-Linear Model) : 0.5599 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5665 (weeks-months) Biowin4 (Primary Survey Model) : 3.4102 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3236 Biowin6 (MITI Non-Linear Model): 0.2547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3572 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): 0.00525 Pa (3.94E-005 mm Hg) Log Koa (Koawin est ): 9.237 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000571 Octanol/air (Koa) model: 0.000424 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0202 Mackay model : 0.0437 Octanol/air (Koa) model: 0.0328 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1302 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.121 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): 0.0319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 950.5 Log Koc: 2.978 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 = 2.052 (BCF = 112.8) log Kow used: 3.57 (estimated) Volatilization from Water: Henry LC: 5.26E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.575E+004 hours (656.4 days) Half-Life from Model Lake : 1.72E+005 hours (7166 days) Removal In Wastewater Treatment: Total removal: 14.73 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.53 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 0.153 6.19 1000 Water 15.4 900 1000 Soil 83.2 1.8e+003 1000 Sediment 1.31 8.1e+003 0 Persistence Time: 1.28e+003 hr
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