2-(8-Bromo-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)ethanamine
C1COc2c1c(c3c(c2Br)CCO3)CCN
InChI=1S/C12H14BrNO2/c13-10-9-3-6-15-11(9)7(1-4-14)8-2-5-16-12(8)10/h1-6,14H2
YZDFADGMVOSVIX-UHFFFAOYSA-N
CSID:8441352, http://www.chemspider.com/Chemical-Structure.8441352.html (accessed 22:20, Dec 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, 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) = 1.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.90 (Adapted Stein & Brown method) Melting Pt (deg C): 126.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-005 (Modified Grain method) Subcooled liquid VP: 0.000194 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): 1.028e+004 log Kow used: 1.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3014.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.971E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.37 (KowWin est) Log Kaw used: -8.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.434 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6038 Biowin2 (Non-Linear Model) : 0.2576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1661 (months ) Biowin4 (Primary Survey Model) : 3.1879 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1823 Biowin6 (MITI Non-Linear Model): 0.0604 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3547 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): 0.0259 Pa (0.000194 mm Hg) Log Koa (Koawin est ): 9.434 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000116 Octanol/air (Koa) model: 0.000667 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00417 Mackay model : 0.00919 Octanol/air (Koa) model: 0.0506 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.9872 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.791 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00668 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 474.6 Log Koc: 2.676 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 = 0.356 (BCF = 2.27) log Kow used: 1.37 (estimated) Volatilization from Water: Henry LC: 2.11E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.686E+006 hours (1.952E+005 days) Half-Life from Model Lake : 5.112E+007 hours (2.13E+006 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.00202 5.58 1000 Water 37.4 1.44e+003 1000 Soil 62.5 2.88e+003 1000 Sediment 0.0899 1.3e+004 0 Persistence Time: 1.41e+003 hr
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