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2-[(1-Bromo-2-naphthyl)oxy]-N-[3-(dimethylamino)-2-methylpropyl]acetamide
CC(CNC(=O)COc1ccc2ccccc2c1Br)CN(C)C
InChI=1S/C18H23BrN2O2/c1-13(11-21(2)3)10-20-17(22)12-23-16-9-8-14-6-4-5-7-15(14)18(16)19/h4-9,13H,10-12H2,1-3H3,(H,20,22)
PUEINPOLZLXAKG-UHFFFAOYSA-N
CSID:2233635, http://www.chemspider.com/Chemical-Structure.2233635.html (accessed 20:42, Apr 29, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.50 (Adapted Stein & Brown method) Melting Pt (deg C): 209.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-010 (Modified Grain method) Subcooled liquid VP: 4.01E-008 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): 2.819 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 109.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.790E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -11.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.558 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5934 Biowin2 (Non-Linear Model) : 0.2077 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8578 (months ) Biowin4 (Primary Survey Model) : 3.1415 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1356 Biowin6 (MITI Non-Linear Model): 0.0270 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5278 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): 5.35E-006 Pa (4.01E-008 mm Hg) Log Koa (Koawin est ): 15.558 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.561 Octanol/air (Koa) model: 887 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.1374 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.026 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.198E+004 Log Koc: 4.505 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 = 2.152 (BCF = 142.1) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 3.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.364E+010 hours (1.402E+009 days) Half-Life from Model Lake : 3.669E+011 hours (1.529E+010 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 5.09e-006 2.05 1000 Water 8.88 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.27 1.3e+004 0 Persistence Time: 2.87e+003 hr
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