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1-{2-Hydroxy-4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl}-1-decanone
CCCCCCCCCC(=O)c1ccc(cc1O)OCC(=O)N2CCOCC2
InChI=1S/C22H33NO5/c1-2-3-4-5-6-7-8-9-20(24)19-11-10-18(16-21(19)25)28-17-22(26)23-12-14-27-15-13-23/h10-11,16,25H,2-9,12-15,17H2,1H3
USSZNPXTIQYLEP-UHFFFAOYSA-N
CSID:3805414, http://www.chemspider.com/Chemical-Structure.3805414.html (accessed 15:47, May 13, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.63 (Adapted Stein & Brown method) Melting Pt (deg C): 221.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.07E-012 (Modified Grain method) Subcooled liquid VP: 1.03E-009 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): 2.931 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 388.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.418E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -11.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7869 Biowin2 (Non-Linear Model) : 0.7788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5452 (weeks-months) Biowin4 (Primary Survey Model) : 3.8422 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6014 Biowin6 (MITI Non-Linear Model): 0.4596 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0519 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): 1.37E-007 Pa (1.03E-009 mm Hg) Log Koa (Koawin est ): 16.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 21.8 Octanol/air (Koa) model: 4.4E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.9578 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.111 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4438 Log Koc: 3.647 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 = 0.752 (BCF = 5.654) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 2.6E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.456E+010 hours (1.857E+009 days) Half-Life from Model Lake : 4.861E+011 hours (2.025E+010 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.00023 0.937 1000 Water 10.5 900 1000 Soil 84.7 1.8e+003 1000 Sediment 4.77 8.1e+003 0 Persistence Time: 1.93e+003 hr
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