1-(2,3,5,6,8,9,11,12-Octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)-1-butanone
CCCC(=O)c1ccc2c(c1)OCCOCCOCCOCCO2
InChI=1S/C18H26O6/c1-2-3-16(19)15-4-5-17-18(14-15)24-13-11-22-9-7-20-6-8-21-10-12-23-17/h4-5,14H,2-3,6-13H2,1H3
CJBCKBGAXBGUJZ-UHFFFAOYSA-N
CSID:2962113, http://www.chemspider.com/Chemical-Structure.2962113.html (accessed 07:06, Mar 29, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.06 (Adapted Stein & Brown method) Melting Pt (deg C): 166.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-008 (Modified Grain method) Subcooled liquid VP: 9.71E-007 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): 179.7 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21346 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-013 atm-m3/mole Group Method: 1.47E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.325E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.88 (KowWin est) Log Kaw used: -11.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.268 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1850 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2866 (weeks-months) Biowin4 (Primary Survey Model) : 3.4623 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4997 Biowin6 (MITI Non-Linear Model): 0.2778 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2455 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): 0.000129 Pa (9.71E-007 mm Hg) Log Koa (Koawin est ): 13.268 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0232 Octanol/air (Koa) model: 4.55 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.456 Mackay model : 0.65 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.6906 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.652 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.553 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = -0.091 (BCF = 0.8112) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 1.47E-014 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.327E+010 hours (3.053E+009 days) Half-Life from Model Lake : 7.993E+011 hours (3.33E+010 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 3.04e-007 3.3 1000 Water 25.3 900 1000 Soil 74.6 1.8e+003 1000 Sediment 0.0857 8.1e+003 0 Persistence Time: 1.36e+003 hr
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