Try beta.chemspider
- 1 of 2 defined stereocentres
(9'S)-4',5'-Dihydroxy-11'-oxaspiro[cyclohexane-1,13'-tricyclo[7.3.1.0~2,7~]tridecane]-2,2',4',5,6'-pentaen-4-one
c1c2c(cc(c1O)O)C3COC[C@@H](C2)C34C=CC(=O)C=C4
InChI=1S/C17H16O4/c18-12-1-3-17(4-2-12)11-5-10-6-15(19)16(20)7-13(10)14(17)9-21-8-11/h1-4,6-7,11,14,19-20H,5,8-9H2/t11-,14?/m1/s1
ZMEYLNFPIDENDY-YNODCEANSA-N
CSID:2338725, http://www.chemspider.com/Chemical-Structure.2338725.html (accessed 02:13, Apr 25, 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) = 2.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.31 (Adapted Stein & Brown method) Melting Pt (deg C): 183.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.53E-010 (Modified Grain method) Subcooled liquid VP: 3.82E-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): 819.7 log Kow used: 2.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 623.47 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.27E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.893E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.16 (KowWin est) Log Kaw used: -15.527 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.687 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4287 Biowin2 (Non-Linear Model) : 0.0250 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2907 (weeks-months) Biowin4 (Primary Survey Model) : 3.1945 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2092 Biowin6 (MITI Non-Linear Model): 0.0604 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8745 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): 5.09E-006 Pa (3.82E-008 mm Hg) Log Koa (Koawin est ): 17.687 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.589 Octanol/air (Koa) model: 1.19E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 125.2344 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.025 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3029 Log Koc: 3.481 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 = 0.965 (BCF = 9.22) log Kow used: 2.16 (estimated) Volatilization from Water: Henry LC: 7.27E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.358E+014 hours (5.658E+012 days) Half-Life from Model Lake : 1.481E+015 hours (6.172E+013 days) Removal In Wastewater Treatment: Total removal: 2.42 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.32 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 1.96e-009 2 1000 Water 20.3 900 1000 Soil 79.6 1.8e+003 1000 Sediment 0.0963 8.1e+003 0 Persistence Time: 1.5e+003 hr
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