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3-{2-[(2-Phenylethyl)(propyl)amino]ethyl}phenol
CCCN(CCc1ccccc1)CCc2cccc(c2)O
InChI=1S/C19H25NO/c1-2-13-20(14-11-17-7-4-3-5-8-17)15-12-18-9-6-10-19(21)16-18/h3-10,16,21H,2,11-15H2,1H3
QUZUPTMNMJTYGL-UHFFFAOYSA-N
CSID:102832, http://www.chemspider.com/Chemical-Structure.102832.html (accessed 20:07, Apr 25, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.99 (Adapted Stein & Brown method) Melting Pt (deg C): 145.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.17E-007 (Modified Grain method) Subcooled liquid VP: 1.98E-006 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): 86.29 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-011 atm-m3/mole Group Method: 1.69E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.056E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -8.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7606 Biowin2 (Non-Linear Model) : 0.6509 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2467 (months ) Biowin4 (Primary Survey Model) : 3.0584 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0090 Biowin6 (MITI Non-Linear Model): 0.0311 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0179 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): 0.000264 Pa (1.98E-006 mm Hg) Log Koa (Koawin est ): 12.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0114 Octanol/air (Koa) model: 2.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.291 Mackay model : 0.476 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 189.4642 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.677 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.384 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.18E+005 Log Koc: 5.714 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 = 2.760 (BCF = 575.1) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 1.69E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.832E+007 hours (2.43E+006 days) Half-Life from Model Lake : 6.363E+008 hours (2.651E+007 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.000111 1.35 1000 Water 7.71 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 7.44 1.3e+004 0 Persistence Time: 3.08e+003 hr
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