Try beta.chemspider
7,8,15,16,23,24-Hexaoxatrispiro[5.2.5~9~.2.5~17~.2~6~]tetracosane
C1CCC2(CC1)OOC3(CCCCC3)OOC4(CCCCC4)OO2
InChI=1S/C18H30O6/c1-4-10-16(11-5-1)19-21-17(12-6-2-7-13-17)23-24-18(22-20-16)14-8-3-9-15-18/h1-15H2
JRYHDZOSVUAAJC-UHFFFAOYSA-N
CSID:60764, http://www.chemspider.com/Chemical-Structure.60764.html (accessed 05:27, May 6, 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) = 8.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.29 (Adapted Stein & Brown method) Melting Pt (deg C): 155.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.95E-007 (Modified Grain method) Subcooled liquid VP: 1.49E-005 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): 0.0002496 log Kow used: 8.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0046383 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Peroxy Acids Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.83E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.255E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.71 (KowWin est) Log Kaw used: -3.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.515 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0327 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8061 (months ) Biowin4 (Primary Survey Model) : 2.8934 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1921 Biowin6 (MITI Non-Linear Model): 0.0682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9668 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): 0.00199 Pa (1.49E-005 mm Hg) Log Koa (Koawin est ): 12.515 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00151 Octanol/air (Koa) model: 0.804 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0517 Mackay model : 0.108 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.1957 E-12 cm3/molecule-sec Half-Life = 0.505 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.056 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0798 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.365E+006 Log Koc: 6.867 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 = 2.464 (BCF = 291.1) log Kow used: 8.71 (estimated) Volatilization from Water: Henry LC: 3.83E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 284.8 hours (11.87 days) Half-Life from Model Lake : 3262 hours (135.9 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.0998 12.1 1000 Water 1.39 1.44e+003 1000 Soil 30.1 2.88e+003 1000 Sediment 68.4 1.3e+004 0 Persistence Time: 4.76e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight