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2,2,6-Trifluoro-1,3-benzodioxol-5-amine
c1c(c(cc2c1OC(O2)(F)F)F)N
InChI=1S/C7H4F3NO2/c8-3-1-5-6(2-4(3)11)13-7(9,10)12-5/h1-2H,11H2
BDVTVWOEVYKSTM-UHFFFAOYSA-N
CSID:15603872, http://www.chemspider.com/Chemical-Structure.15603872.html (accessed 04:24, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.42 (Adapted Stein & Brown method) Melting Pt (deg C): 56.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.018 (Modified Grain method) Subcooled liquid VP: 0.0354 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): 157.8 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 250.86 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.02E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.868E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: -6.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3073 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9066 (months ) Biowin4 (Primary Survey Model) : 3.4779 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5125 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3892 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): 4.72 Pa (0.0354 mm Hg) Log Koa (Koawin est ): 9.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36E-007 Octanol/air (Koa) model: 0.000479 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.3E-005 Mackay model : 5.08E-005 Octanol/air (Koa) model: 0.0369 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.642 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.69E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.81 Log Koc: 1.739 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 = 1.543 (BCF = 34.93) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 1.02E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.935E+004 hours (3306 days) Half-Life from Model Lake : 8.658E+005 hours (3.607E+004 days) Removal In Wastewater Treatment: Total removal: 4.99 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.88 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.023 1.28 1000 Water 14.4 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.292 1.3e+004 0 Persistence Time: 1.84e+003 hr
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