1-(Butylamino)-3-phenoxy-2-propanol
CCCCNCC(COc1ccccc1)O
InChI=1S/C13H21NO2/c1-2-3-9-14-10-12(15)11-16-13-7-5-4-6-8-13/h4-8,12,14-15H,2-3,9-11H2,1H3
JCLZQRQJFXFGGK-UHFFFAOYSA-N
CSID:121516, http://www.chemspider.com/Chemical-Structure.121516.html (accessed 08:59, Apr 18, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.73 (Adapted Stein & Brown method) Melting Pt (deg C): 95.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-006 (Modified Grain method) Subcooled liquid VP: 1.52E-005 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): 6778 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14462 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-011 atm-m3/mole Group Method: 1.94E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.357E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -9.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.341 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3222 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1523 (weeks ) Biowin4 (Primary Survey Model) : 4.0494 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6753 Biowin6 (MITI Non-Linear Model): 0.6876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6320 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00203 Pa (1.52E-005 mm Hg) Log Koa (Koawin est ): 11.341 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00148 Octanol/air (Koa) model: 0.0538 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0508 Mackay model : 0.106 Octanol/air (Koa) model: 0.812 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 126.0216 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.018 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0783 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 236.4 Log Koc: 2.374 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 = 0.179 (BCF = 1.511) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 1.94E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.51E+007 hours (1.879E+006 days) Half-Life from Model Lake : 4.92E+008 hours (2.05E+007 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 0.000394 2.04 1000 Water 22.9 360 1000 Soil 77 720 1000 Sediment 0.08 3.24e+003 0 Persistence Time: 708 hr
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