2-(5,6-Dibromo-1H-indol-3-yl)ethanamine
c1c2c(cc(c1Br)Br)[nH]cc2CCN
InChI=1S/C10H10Br2N2/c11-8-3-7-6(1-2-13)5-14-10(7)4-9(8)12/h3-5,14H,1-2,13H2
QCSXERFQDJZYFJ-UHFFFAOYSA-N
CSID:273389, http://www.chemspider.com/Chemical-Structure.273389.html (accessed 03:54, Apr 18, 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) = 3.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.66 (Adapted Stein & Brown method) Melting Pt (deg C): 149.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-006 (Modified Grain method) Subcooled liquid VP: 1.96E-005 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): 245.4 log Kow used: 3.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 213.84 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.12E-011 atm-m3/mole Group Method: 1.17E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.807E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.05 (KowWin est) Log Kaw used: -9.062 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.112 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5840 Biowin2 (Non-Linear Model) : 0.0401 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1740 (months ) Biowin4 (Primary Survey Model) : 3.0567 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1513 Biowin6 (MITI Non-Linear Model): 0.0366 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6313 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): 0.00261 Pa (1.96E-005 mm Hg) Log Koa (Koawin est ): 12.112 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00115 Octanol/air (Koa) model: 0.318 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0398 Mackay model : 0.0841 Octanol/air (Koa) model: 0.962 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.1777 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.062 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.181E+004 Log Koc: 4.072 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 = 1.645 (BCF = 44.21) log Kow used: 3.05 (estimated) Volatilization from Water: Henry LC: 1.17E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.924E+007 hours (3.718E+006 days) Half-Life from Model Lake : 9.735E+008 hours (4.056E+007 days) Removal In Wastewater Treatment: Total removal: 6.14 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.01 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 6.2e-005 3.16 1000 Water 10.5 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 0.296 1.3e+004 0 Persistence Time: 2.7e+003 hr
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