Try beta.chemspider
- 5 of 5 defined stereocentres
(1R,3R,5S,7R,8S)-8-Hydroxy-6H,11H-spiro[4,12-dioxatetracyclo[5.4.1.0~1,7~.0~3,5~]dodec-9-ene-2,2'-naphtho[1,8-de][1,3]dioxine]-6,11-dione
O=C1\C=C/[C@H](O)[C@]57O[C@@]17C2(Oc4cccc3cccc(O2)c34)[C@@H]6O[C@@H]6C5=O
InChI=1S/C20H12O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,12,15,17,21H/t12-,15+,17+,18-,19-/m0/s1
HYDQYYPALJMCCU-MUKCLNALSA-N
CSID:7996194, http://www.chemspider.com/Chemical-Structure.7996194.html (accessed 07:17, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.14 (Adapted Stein & Brown method) Melting Pt (deg C): 224.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-013 (Modified Grain method) Subcooled liquid VP: 2.95E-011 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): 2.88 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 290.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diepoxides Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.45E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.545E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -18.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.679 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2362 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7392 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0816 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7202 Biowin6 (MITI Non-Linear Model): 0.2137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5774 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): 3.93E-009 Pa (2.95E-011 mm Hg) Log Koa (Koawin est ): 21.679 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 763 Octanol/air (Koa) model: 1.17E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 280.8300 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.423 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 7.529E-007 L/mol-sec Ka Half-Life at pH 7: 2.917E+005 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.686 (BCF = 48.49) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 6.45E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.733E+017 hours (7.219E+015 days) Half-Life from Model Lake : 1.89E+018 hours (7.875E+016 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 5.8e-010 0.881 1000 Water 6.25 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.228 3.89e+004 0 Persistence Time: 6.77e+003 hr
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