Try beta.chemspider
1-[13-(2-Methyl-2-propanyl)-6,7,9,10,17,18,20,21-octahydrodibenzo[b,k][1,4,7,10,13,16]hexaoxacyclooctadecin-2-yl]ethanone
CC(=O)c1ccc2c(c1)OCCOCCOc3ccc(cc3OCCOCCO2)C(C)(C)C
InChI=1S/C26H34O7/c1-19(27)20-5-7-22-24(17-20)32-15-11-28-10-14-31-23-8-6-21(26(2,3)4)18-25(23)33-16-12-29-9-13-30-22/h5-8,17-18H,9-16H2,1-4H3
DDXWPNDWCFAIHJ-UHFFFAOYSA-N
CSID:2851850, http://www.chemspider.com/Chemical-Structure.2851850.html (accessed 22:00, Jun 15, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.62 (Adapted Stein & Brown method) Melting Pt (deg C): 235.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.94E-012 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 0.006714 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0764 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.21E-015 atm-m3/mole Group Method: 1.14E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.135E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -12.882 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.782 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1851 Biowin2 (Non-Linear Model) : 0.0281 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7014 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2995 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5259 Biowin6 (MITI Non-Linear Model): 0.1528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5435 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): 1.99E-007 Pa (1.49E-009 mm Hg) Log Koa (Koawin est ): 17.782 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.1 Octanol/air (Koa) model: 1.49E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 114.6037 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.120 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 9649 Log Koc: 3.984 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 = 2.231 (BCF = 170.1) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 1.14E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.1E+010 hours (4.582E+008 days) Half-Life from Model Lake : 1.2E+011 hours (4.999E+009 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.000156 2.24 1000 Water 3.08 4.32e+003 1000 Soil 85 8.64e+003 1000 Sediment 11.9 3.89e+004 0 Persistence Time: 9.18e+003 hr
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