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1-Fluoro-4-(1-propyn-1-yl)benzene
CC#Cc1ccc(cc1)F
InChI=1S/C9H7F/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,1H3
UYQAIEQVTBJVDD-UHFFFAOYSA-N
CSID:10417913, http://www.chemspider.com/Chemical-Structure.10417913.html (accessed 23:17, Jul 6, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.36 (Adapted Stein & Brown method) Melting Pt (deg C): 27.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.817 (Modified Grain method) Subcooled liquid VP: 0.862 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): 239.1 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 161.88 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.24E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.031E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -1.423 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.433 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1263 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4958 (weeks-months) Biowin4 (Primary Survey Model) : 3.6676 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3637 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3748 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): 115 Pa (0.862 mm Hg) Log Koa (Koawin est ): 4.433 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61E-008 Octanol/air (Koa) model: 6.65E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.43E-007 Mackay model : 2.09E-006 Octanol/air (Koa) model: 5.32E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.4137 E-12 cm3/molecule-sec Half-Life = 0.376 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.517 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): 1.52E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1547 Log Koc: 3.189 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 = 1.616 (BCF = 41.28) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 0.000924 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.916 hours Half-Life from Model Lake : 118 hours (4.917 days) Removal In Wastewater Treatment: Total removal: 31.62 percent Total biodegradation: 0.10 percent Total sludge adsorption: 4.79 percent Total to Air: 26.74 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.44 8.93 1000 Water 17.3 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.403 8.1e+003 0 Persistence Time: 531 hr
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