Try beta.chemspider
1-(Cyclopentyloxy)-3-(trifluoromethyl)benzene
c1cc(cc(c1)OC2CCCC2)C(F)(F)F
InChI=1S/C12H13F3O/c13-12(14,15)9-4-3-7-11(8-9)16-10-5-1-2-6-10/h3-4,7-8,10H,1-2,5-6H2
XVSVZOCDZOLUSY-UHFFFAOYSA-N
CSID:15183858, http://www.chemspider.com/Chemical-Structure.15183858.html (accessed 10:38, May 17, 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) = 4.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 242.10 (Adapted Stein & Brown method) Melting Pt (deg C): 27.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0376 (Modified Grain method) Subcooled liquid VP: 0.0399 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): 2.343 log Kow used: 4.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0197 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.79E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.861E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.82 (KowWin est) Log Kaw used: -0.810 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.630 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2494 Biowin2 (Non-Linear Model) : 0.0246 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1193 (months ) Biowin4 (Primary Survey Model) : 3.3183 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3988 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1918 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): 5.32 Pa (0.0399 mm Hg) Log Koa (Koawin est ): 5.630 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.64E-007 Octanol/air (Koa) model: 1.05E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.04E-005 Mackay model : 4.51E-005 Octanol/air (Koa) model: 8.38E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.3299 E-12 cm3/molecule-sec Half-Life = 0.584 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.002 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.27E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9938 Log Koc: 3.997 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 = 3.008 (BCF = 1018) log Kow used: 4.82 (estimated) Volatilization from Water: Henry LC: 0.00379 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.783 hours Half-Life from Model Lake : 146.7 hours (6.112 days) Removal In Wastewater Treatment: Total removal: 82.26 percent Total biodegradation: 0.44 percent Total sludge adsorption: 60.03 percent Total to Air: 21.79 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.611 14 1000 Water 5.62 1.44e+003 1000 Soil 82.2 2.88e+003 1000 Sediment 11.5 1.3e+004 0 Persistence Time: 1.53e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight