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2-(Phenylethynyl)furan
c1ccccc1C#Cc2ccco2
InChI=1S/C12H8O/c1-2-5-11(6-3-1)8-9-12-7-4-10-13-12/h1-7,10H
AEJDDJMEGRMAOY-UHFFFAOYSA-N
CSID:9194434, http://www.chemspider.com/Chemical-Structure.9194434.html (accessed 11:26, May 4, 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) = 3.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.82 (Adapted Stein & Brown method) Melting Pt (deg C): 67.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00401 (Modified Grain method) Subcooled liquid VP: 0.0101 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): 79.3 log Kow used: 3.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.294 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.119E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.39 (KowWin est) Log Kaw used: -2.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.014 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7956 Biowin2 (Non-Linear Model) : 0.9183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8495 (weeks ) Biowin4 (Primary Survey Model) : 3.6100 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2775 Biowin6 (MITI Non-Linear Model): 0.2028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2908 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): 1.35 Pa (0.0101 mm Hg) Log Koa (Koawin est ): 6.014 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E-006 Octanol/air (Koa) model: 2.54E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.05E-005 Mackay model : 0.000178 Octanol/air (Koa) model: 2.03E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.2063 E-12 cm3/molecule-sec Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.608 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.432000 E-17 cm3/molecule-sec Half-Life = 2.653 Days (at 7E11 mol/cm3) Half-Life = 63.667 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.129E+004 Log Koc: 4.053 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 = 1.913 (BCF = 81.85) log Kow used: 3.39 (estimated) Volatilization from Water: Henry LC: 5.82E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 14.37 hours Half-Life from Model Lake : 265.5 hours (11.06 days) Removal In Wastewater Treatment: Total removal: 13.32 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.44 percent Total to Air: 2.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.563 4.82 1000 Water 22.3 360 1000 Soil 76.3 720 1000 Sediment 0.793 3.24e+003 0 Persistence Time: 444 hr
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