1-[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]-2-propanamine
CC(Cc1cccc(c1)OC(C(F)F)(F)F)N
InChI=1S/C11H13F4NO/c1-7(16)5-8-3-2-4-9(6-8)17-11(14,15)10(12)13/h2-4,6-7,10H,5,16H2,1H3
CTMQEHOSYPKKBV-UHFFFAOYSA-N
CSID:2315268, http://www.chemspider.com/Chemical-Structure.2315268.html (accessed 03:08, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 245.49 (Adapted Stein & Brown method) Melting Pt (deg C): 44.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0222 (Modified Grain method) Subcooled liquid VP: 0.0335 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): 474.5 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 61.734 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.33E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.547E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -4.265 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.425 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7844 Biowin2 (Non-Linear Model) : 0.8393 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3233 (weeks-months) Biowin4 (Primary Survey Model) : 3.3837 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2066 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0576 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): 4.47 Pa (0.0335 mm Hg) Log Koa (Koawin est ): 7.425 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.72E-007 Octanol/air (Koa) model: 6.53E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.43E-005 Mackay model : 5.37E-005 Octanol/air (Koa) model: 0.000522 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.9424 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.9E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.02E+004 Log Koc: 4.009 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 = 1.733 (BCF = 54.13) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 1.33E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 699.4 hours (29.14 days) Half-Life from Model Lake : 7762 hours (323.4 days) Removal In Wastewater Treatment: Total removal: 7.37 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.16 percent Total to Air: 0.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.149 3.34 1000 Water 18.9 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.619 8.1e+003 0 Persistence Time: 1.03e+003 hr
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