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2-[3,5-Bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine
c1c(cc(cc1OC(C(F)F)(F)F)OC(C(F)F)(F)F)CCN
InChI=1S/C12H11F8NO2/c13-9(14)11(17,18)22-7-3-6(1-2-21)4-8(5-7)23-12(19,20)10(15)16/h3-5,9-10H,1-2,21H2
OLKYMJUWNYAIQI-UHFFFAOYSA-N
CSID:2315264, http://www.chemspider.com/Chemical-Structure.2315264.html (accessed 00:27, Apr 27, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 269.93 (Adapted Stein & Brown method) Melting Pt (deg C): 66.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0039 (Modified Grain method) Subcooled liquid VP: 0.00949 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): 17.32 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.046E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -4.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6838 Biowin2 (Non-Linear Model) : 0.6749 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8277 (months ) Biowin4 (Primary Survey Model) : 3.1602 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2764 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0128 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): 1.27 Pa (0.00949 mm Hg) Log Koa (Koawin est ): 8.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E-006 Octanol/air (Koa) model: 6.9E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.56E-005 Mackay model : 0.00019 Octanol/air (Koa) model: 0.00549 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 211.8335 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.606 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.065E+004 Log Koc: 4.783 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 = 2.494 (BCF = 311.6) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 1.23E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 896.5 hours (37.35 days) Half-Life from Model Lake : 9938 hours (414.1 days) Removal In Wastewater Treatment: Total removal: 37.38 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.96 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.034 1.21 1000 Water 13 1.44e+003 1000 Soil 81.3 2.88e+003 1000 Sediment 5.62 1.3e+004 0 Persistence Time: 1.69e+003 hr
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