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2-(2-Methyl-2-butanyl)-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecine
CCC(C)(C)c1ccc2c(c1)OCCOCCOc3ccccc3OCCOCCO2
InChI=1S/C25H34O6/c1-4-25(2,3)20-9-10-23-24(19-20)31-18-14-27-12-16-29-22-8-6-5-7-21(22)28-15-11-26-13-17-30-23/h5-10,19H,4,11-18H2,1-3H3
QELUEVPRKYGLFJ-UHFFFAOYSA-N
CSID:3739912, http://www.chemspider.com/Chemical-Structure.3739912.html (accessed 14:58, May 21, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 515.35 (Adapted Stein & Brown method) Melting Pt (deg C): 216.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-010 (Modified Grain method) Subcooled liquid VP: 1.12E-008 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): 0.002048 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28095 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.34E-012 atm-m3/mole Group Method: 7.92E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.822E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -10.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1916 Biowin2 (Non-Linear Model) : 0.0633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7858 (months ) Biowin4 (Primary Survey Model) : 3.3621 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5487 Biowin6 (MITI Non-Linear Model): 0.2302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1414 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): 1.49E-006 Pa (1.12E-008 mm Hg) Log Koa (Koawin est ): 15.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01 Octanol/air (Koa) model: 1.32E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.2950 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.094 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.865E+004 Log Koc: 4.837 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 = 3.695 (BCF = 4953) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 7.92E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.534E+007 hours (6.391E+005 days) Half-Life from Model Lake : 1.673E+008 hours (6.972E+006 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.0134 2.19 1000 Water 3.68 1.44e+003 1000 Soil 50.1 2.88e+003 1000 Sediment 46.2 1.3e+004 0 Persistence Time: 3.96e+003 hr
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