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2-Propyn-1-yl (2,4-difluorophenyl)acetate
C#CCOC(=O)Cc1ccc(cc1F)F
InChI=1S/C11H8F2O2/c1-2-5-15-11(14)6-8-3-4-9(12)7-10(8)13/h1,3-4,7H,5-6H2
ICOBOBWFTRMOQJ-UHFFFAOYSA-N
CSID:2120552, http://www.chemspider.com/Chemical-Structure.2120552.html (accessed 02:02, May 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) = 2.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 250.23 (Adapted Stein & Brown method) Melting Pt (deg C): 49.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0158 (Modified Grain method) Subcooled liquid VP: 0.0263 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): 194.6 log Kow used: 2.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 146.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.21E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.245E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (KowWin est) Log Kaw used: -3.764 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.454 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7436 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9862 (months ) Biowin4 (Primary Survey Model) : 3.7318 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4837 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6258 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): 3.51 Pa (0.0263 mm Hg) Log Koa (Koawin est ): 6.454 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56E-007 Octanol/air (Koa) model: 6.98E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.09E-005 Mackay model : 6.84E-005 Octanol/air (Koa) model: 5.59E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.9392 E-12 cm3/molecule-sec Half-Life = 0.896 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.750 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 4.97E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1276 Log Koc: 3.106 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.773E+000 L/mol-sec Kb Half-Life at pH 8: 1.032 days Kb Half-Life at pH 7: 10.320 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.373 (BCF = 23.61) log Kow used: 2.69 (estimated) Volatilization from Water: Henry LC: 4.21E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 203.1 hours (8.462 days) Half-Life from Model Lake : 2337 hours (97.38 days) Removal In Wastewater Treatment: Total removal: 4.00 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.65 percent Total to Air: 0.23 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.595 21.5 1000 Water 18.6 1.44e+003 1000 Soil 80.6 2.88e+003 1000 Sediment 0.232 1.3e+004 0 Persistence Time: 1.39e+003 hr
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