4-[4-(2-Methyl-2-propanyl)phenoxy]-1-(4-morpholinyl)-1-butanone
CC(C)(C)c1ccc(cc1)OCCCC(=O)N2CCOCC2
InChI=1S/C18H27NO3/c1-18(2,3)15-6-8-16(9-7-15)22-12-4-5-17(20)19-10-13-21-14-11-19/h6-9H,4-5,10-14H2,1-3H3
SZVUMVCXQPVGMW-UHFFFAOYSA-N
CSID:1275159, http://www.chemspider.com/Chemical-Structure.1275159.html (accessed 08:38, Jun 2, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.12 (Adapted Stein & Brown method) Melting Pt (deg C): 151.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.39E-007 (Modified Grain method) Subcooled liquid VP: 6.6E-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): 18.72 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 107.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.277E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -9.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.787 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4129 Biowin2 (Non-Linear Model) : 0.1764 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1911 (months ) Biowin4 (Primary Survey Model) : 3.5265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4557 Biowin6 (MITI Non-Linear Model): 0.2655 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1678 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): 0.00088 Pa (6.6E-006 mm Hg) Log Koa (Koawin est ): 12.787 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00341 Octanol/air (Koa) model: 1.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.11 Mackay model : 0.214 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.7394 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.249 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.162 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1664 Log Koc: 3.221 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 = 1.811 (BCF = 64.74) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 7.27E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.407E+008 hours (5.864E+006 days) Half-Life from Model Lake : 1.535E+009 hours (6.397E+007 days) Removal In Wastewater Treatment: Total removal: 8.62 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.47 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 4.11e-005 2.5 1000 Water 9.75 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.459 1.3e+004 0 Persistence Time: 2.77e+003 hr
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