Try beta.chemspider
4-{2-[Ethyl(4-hydroxybutyl)amino]propyl}phenol
CCN(CCCCO)C(C)Cc1ccc(cc1)O
InChI=1S/C15H25NO2/c1-3-16(10-4-5-11-17)13(2)12-14-6-8-15(18)9-7-14/h6-9,13,17-18H,3-5,10-12H2,1-2H3
RNGYIAYXMHMWTO-UHFFFAOYSA-N
CSID:113441, http://www.chemspider.com/Chemical-Structure.113441.html (accessed 13:02, 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) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 373.50 (Adapted Stein & Brown method) Melting Pt (deg C): 128.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-007 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 7251 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27397 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 : 6.14E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.561E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -11.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7518 Biowin2 (Non-Linear Model) : 0.4551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5304 (weeks-months) Biowin4 (Primary Survey Model) : 3.2977 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2792 Biowin6 (MITI Non-Linear Model): 0.1631 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7238 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): 0.000147 Pa (1.1E-006 mm Hg) Log Koa (Koawin est ): 14.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0205 Octanol/air (Koa) model: 27.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.425 Mackay model : 0.621 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.7754 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.819 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2191 Log Koc: 3.341 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 = 0.538 (BCF = 3.451) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 6.14E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.512E+010 hours (6.299E+008 days) Half-Life from Model Lake : 1.649E+011 hours (6.872E+009 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 9.49e-007 1.64 1000 Water 16.5 900 1000 Soil 83.3 1.8e+003 1000 Sediment 0.124 8.1e+003 0 Persistence Time: 1.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight