Try beta.chemspider
- Charge
- 1 of 1 defined stereocentres
(2S)-N,N-Dibenzyl-2-hydroxy-3-(2-methylphenoxy)-1-propanaminium
O(c1ccccc1C)C[C@@H](O)C[NH+](Cc2ccccc2)Cc3ccccc3
InChI=1S/C24H27NO2/c1-20-10-8-9-15-24(20)27-19-23(26)18-25(16-21-11-4-2-5-12-21)17-22-13-6-3-7-14-22/h2-15,23,26H,16-19H2,1H3/p+1/t23-/m0/s1
AWYKEYBLJROOGP-QHCPKHFHSA-O
CSID:5453270, http://www.chemspider.com/Chemical-Structure.5453270.html (accessed 14:26, Jun 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.46 (Adapted Stein & Brown method) Melting Pt (deg C): 189.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.39E-011 (Modified Grain method) Subcooled liquid VP: 7.34E-010 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): 5.345 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2371 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.32E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.237E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -11.524 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.214 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9717 Biowin2 (Non-Linear Model) : 0.9606 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2165 (months ) Biowin4 (Primary Survey Model) : 3.1860 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0015 Biowin6 (MITI Non-Linear Model): 0.0194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3280 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): 9.79E-008 Pa (7.34E-010 mm Hg) Log Koa (Koawin est ): 16.214 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 30.7 Octanol/air (Koa) model: 4.02E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.6638 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.285E+005 Log Koc: 5.109 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 = 2.259 (BCF = 181.5) log Kow used: 4.69 (estimated) Volatilization from Water: Henry LC: 7.32E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.521E+010 hours (6.336E+008 days) Half-Life from Model Lake : 1.659E+011 hours (6.912E+009 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 0.000471 1.74 1000 Water 7.24 1.44e+003 1000 Soil 81.7 2.88e+003 1000 Sediment 11.1 1.3e+004 0 Persistence Time: 3.19e+003 hr
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