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6-Bromo-5,8-dimethoxy-1,2,3,4-tetrahydro-2-naphthalenamine
COc1cc(c(c2c1CC(CC2)N)OC)Br
InChI=1S/C12H16BrNO2/c1-15-11-6-10(13)12(16-2)8-4-3-7(14)5-9(8)11/h6-7H,3-5,14H2,1-2H3
MLEMJOJVTOVSSR-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.65 (Adapted Stein & Brown method) Melting Pt (deg C): 123.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-005 (Modified Grain method) Subcooled liquid VP: 0.000177 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): 256.2 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 200.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.31E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.734E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -7.525 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.765 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0280 Biowin2 (Non-Linear Model) : 0.9825 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1893 (months ) Biowin4 (Primary Survey Model) : 3.3418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3811 Biowin6 (MITI Non-Linear Model): 0.1352 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7907 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): 0.0236 Pa (0.000177 mm Hg) Log Koa (Koawin est ): 10.765 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000127 Octanol/air (Koa) model: 0.0143 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00457 Mackay model : 0.0101 Octanol/air (Koa) model: 0.533 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.1143 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.440 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00732 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1952 Log Koc: 3.290 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 = 1.796 (BCF = 62.58) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 7.31E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.355E+006 hours (5.645E+004 days) Half-Life from Model Lake : 1.478E+007 hours (6.159E+005 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 0.00347 2.88 1000 Water 10 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.449 1.3e+004 0 Persistence Time: 2.68e+003 hr
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