Try beta.chemspider
- 1 of 1 defined stereocentres
(16S)-16-Phenyl-15-oxadispiro[5.1.5.3]hexadecane-7,14-dione
c1ccc(cc1)[C@H]2C3(CCCCC3)C(=O)C4(CCCCC4)C(=O)O2
InChI=1S/C21H26O3/c22-18-20(12-6-2-7-13-20)17(16-10-4-1-5-11-16)24-19(23)21(18)14-8-3-9-15-21/h1,4-5,10-11,17H,2-3,6-9,12-15H2/t17-/m0/s1
NYAMEJNMRAEZKM-KRWDZBQOSA-N
CSID:768997, http://www.chemspider.com/Chemical-Structure.768997.html (accessed 14:56, 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) = 6.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.31 (Adapted Stein & Brown method) Melting Pt (deg C): 180.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.54E-009 (Modified Grain method) Subcooled liquid VP: 2.29E-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): 0.05941 log Kow used: 6.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5296 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.005E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.04 (KowWin est) Log Kaw used: -6.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.285 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5334 Biowin2 (Non-Linear Model) : 0.5872 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1933 (months ) Biowin4 (Primary Survey Model) : 3.2815 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5663 Biowin6 (MITI Non-Linear Model): 0.6005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4784 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): 3.05E-005 Pa (2.29E-007 mm Hg) Log Koa (Koawin est ): 12.285 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0983 Octanol/air (Koa) model: 0.473 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.78 Mackay model : 0.887 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.1314 E-12 cm3/molecule-sec Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.976 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.917E+004 Log Koc: 4.283 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 = 3.952 (BCF = 8953) log Kow used: 6.04 (estimated) Volatilization from Water: Henry LC: 1.39E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.61E+004 hours (3171 days) Half-Life from Model Lake : 8.304E+005 hours (3.46E+004 days) Removal In Wastewater Treatment: Total removal: 92.32 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.55 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 0.0428 5.95 1000 Water 2.68 1.44e+003 1000 Soil 41.5 2.88e+003 1000 Sediment 55.8 1.3e+004 0 Persistence Time: 4.26e+003 hr
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