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2-{[4-(Diethylamino)benzyl]amino}-1-phenylethanol
CCN(CC)c1ccc(cc1)CNCC(c2ccccc2)O
InChI=1S/C19H26N2O/c1-3-21(4-2)18-12-10-16(11-13-18)14-20-15-19(22)17-8-6-5-7-9-17/h5-13,19-20,22H,3-4,14-15H2,1-2H3
OVKOBLMISUALPP-UHFFFAOYSA-N
CSID:3907115, http://www.chemspider.com/Chemical-Structure.3907115.html (accessed 07:51, Apr 24, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.55 (Adapted Stein & Brown method) Melting Pt (deg C): 154.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-009 (Modified Grain method) Subcooled liquid VP: 5.63E-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): 269.6 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1430.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.918E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -11.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.351 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8409 Biowin2 (Non-Linear Model) : 0.6399 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4913 (weeks-months) Biowin4 (Primary Survey Model) : 3.3068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0915 Biowin6 (MITI Non-Linear Model): 0.0250 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6248 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): 7.51E-006 Pa (5.63E-008 mm Hg) Log Koa (Koawin est ): 14.351 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.4 Octanol/air (Koa) model: 55.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.935 Mackay model : 0.97 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 291.7449 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.397 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3478 Log Koc: 3.541 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 = 1.062 (BCF = 11.55) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 1.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.88E+009 hours (2.867E+008 days) Half-Life from Model Lake : 7.506E+010 hours (3.127E+009 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 2.07e-005 0.88 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.379 8.1e+003 0 Persistence Time: 1.8e+003 hr
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