Try beta.chemspider
1-(1,1,1,2,3,3,3-Heptafluoro-2-propanyl)-4-iodobenzene
c1cc(ccc1C(C(F)(F)F)(C(F)(F)F)F)I
InChI=1S/C9H4F7I/c10-7(8(11,12)13,9(14,15)16)5-1-3-6(17)4-2-5/h1-4H
BQLMQSIVUSOLBF-UHFFFAOYSA-N
CSID:15993768, http://www.chemspider.com/Chemical-Structure.15993768.html (accessed 01:32, Apr 26, 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) = 5.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 208.80 (Adapted Stein & Brown method) Melting Pt (deg C): 17.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.232 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1227 log Kow used: 5.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015956 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.256E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.35 (KowWin est) Log Kaw used: 1.089 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.4130 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0941 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4817 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5565 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1201 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): 28.5 Pa (0.214 mm Hg) Log Koa (Koawin est ): 4.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E-007 Octanol/air (Koa) model: 4.48E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.8E-006 Mackay model : 8.41E-006 Octanol/air (Koa) model: 3.58E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.5423 E-12 cm3/molecule-sec Half-Life = 6.935 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 83.223 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.1E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.082E+004 Log Koc: 4.611 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 = 3.420 (BCF = 2631) log Kow used: 5.35 (estimated) Volatilization from Water: Henry LC: 0.3 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.972 hours Half-Life from Model Lake : 183.2 hours (7.635 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.35 percent Total biodegradation: 0.19 percent Total sludge adsorption: 55.31 percent Total to Air: 43.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.63 166 1000 Water 5.63 4.32e+003 1000 Soil 33.1 8.64e+003 1000 Sediment 57.6 3.89e+004 0 Persistence Time: 1.59e+003 hr
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