Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-3-(3-Bromophenoxy)-N-(4-ethoxybenzyl)-2-hydroxy-N-methyl-1-propanaminium
CCOc1ccc(cc1)C[NH+](C)C[C@@H](COc2cccc(c2)Br)O
InChI=1S/C19H24BrNO3/c1-3-23-18-9-7-15(8-10-18)12-21(2)13-17(22)14-24-19-6-4-5-16(20)11-19/h4-11,17,22H,3,12-14H2,1-2H3/p+1/t17-/m0/s1
UDKMKYPBOFYDPM-KRWDZBQOSA-O
CSID:1878105, http://www.chemspider.com/Chemical-Structure.1878105.html (accessed 18:19, May 16, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.67 (Adapted Stein & Brown method) Melting Pt (deg C): 177.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-010 (Modified Grain method) Subcooled liquid VP: 5.81E-009 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): 16 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.864E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -11.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.869 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6668 Biowin2 (Non-Linear Model) : 0.2938 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9807 (months ) Biowin4 (Primary Survey Model) : 3.1210 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2811 Biowin6 (MITI Non-Linear Model): 0.0772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7678 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): 7.75E-007 Pa (5.81E-009 mm Hg) Log Koa (Koawin est ): 15.869 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.87 Octanol/air (Koa) model: 1.82E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 149.9645 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3922 Log Koc: 3.593 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 = 1.648 (BCF = 44.48) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 2.57E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.524E+010 hours (1.885E+009 days) Half-Life from Model Lake : 4.935E+011 hours (2.056E+010 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 2.24e-005 1.71 1000 Water 8.63 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 1.98 1.3e+004 0 Persistence Time: 2.9e+003 hr
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