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2-(2,3,4,6-Tetrafluorophenyl)ethanamine
Fc1cc(F)c(F)c(F)c1CCN
InChI=1S/C8H7F4N/c9-5-3-6(10)8(12)7(11)4(5)1-2-13/h3H,1-2,13H2
DBYQYJQSSUURTO-UHFFFAOYSA-N
Date of deprecation: 11:16, Feb 21, 2014 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 185.24 (Adapted Stein & Brown method) Melting Pt (deg C): 19.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.748 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7190 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9172.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.51E-006 atm-m3/mole Group Method: 1.14E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.644E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -4.209 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -2.3759 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.0942 (recalcitrant) Biowin4 (Primary Survey Model) : 3.5977 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2423 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8221 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): 90.7 Pa (0.68 mm Hg) Log Koa (Koawin est ): 6.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.31E-008 Octanol/air (Koa) model: 5.48E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.2E-006 Mackay model : 2.65E-006 Octanol/air (Koa) model: 4.39E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.4088 E-12 cm3/molecule-sec Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.730 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.92E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5361 Log Koc: 3.729 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 = 0.947 (BCF = 8.858) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 1.14E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 72.79 hours (3.033 days) Half-Life from Model Lake : 910.7 hours (37.94 days) Removal In Wastewater Treatment: Total removal: 3.02 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.29 percent Total to Air: 0.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.274 7.46 1000 Water 25.6 4.32e+003 1000 Soil 74 8.64e+003 1000 Sediment 0.125 3.89e+004 0 Persistence Time: 1.56e+003 hr
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