Try beta.chemspider
1-Iodo-2-methyl-4-(trifluoromethoxy)benzene
Cc1cc(ccc1I)OC(F)(F)F
InChI=1S/C8H6F3IO/c1-5-4-6(2-3-7(5)12)13-8(9,10)11/h2-4H,1H3
YLCOLVIMVHKUKE-UHFFFAOYSA-N
CSID:2063446, http://www.chemspider.com/Chemical-Structure.2063446.html (accessed 01:15, Jul 8, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.67 (Adapted Stein & Brown method) Melting Pt (deg C): 34.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0371 (Modified Grain method) Subcooled liquid VP: 0.0451 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): 1.04 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1118 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.42E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.418E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -1.581 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.331 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4887 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8408 (months ) Biowin4 (Primary Survey Model) : 3.0191 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2570 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3560 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): 6.01 Pa (0.0451 mm Hg) Log Koa (Koawin est ): 6.331 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.99E-007 Octanol/air (Koa) model: 5.26E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.8E-005 Mackay model : 3.99E-005 Octanol/air (Koa) model: 4.21E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6799 E-12 cm3/molecule-sec Half-Life = 0.573 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.871 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.9E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1284 Log Koc: 3.108 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 = 2.961 (BCF = 913.4) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 0.000642 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.358 hours Half-Life from Model Lake : 182.4 hours (7.598 days) Removal In Wastewater Treatment: Total removal: 71.83 percent Total biodegradation: 0.56 percent Total sludge adsorption: 64.55 percent Total to Air: 6.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.518 13.7 1000 Water 6.1 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 10.7 1.3e+004 0 Persistence Time: 1.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight