- 6 of 6 defined stereocentres
(1R,3R,5R,6S,7S,8S)-6,8-Dihydroxy-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]dioxin]-11-one
C1=CC2=C3C(=C1)OC4([C@H]5[C@H](O5)[C@@H]([C@@]67[C@@]4(O6)C(=O)C=C[C@@H]7O)O)OC3=CC=C2
InChI=1S/C20H14O7/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/h1-8,12,15-17,21,23H/t12-,15+,16-,17+,18-,19-/m0/s1
AUWGMDYISSBOED-CCNMWVGKSA-N
CSID:8492275, http://www.chemspider.com/Chemical-Structure.8492275.html (accessed 21:36, Mar 28, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.75 (Adapted Stein & Brown method) Melting Pt (deg C): 226.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-014 (Modified Grain method) Subcooled liquid VP: 6.76E-012 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): 0.1013 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 126.14 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 : 1.23E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.217E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -18.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.489 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0853 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9171 (months ) Biowin4 (Primary Survey Model) : 3.2303 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7700 Biowin6 (MITI Non-Linear Model): 0.2108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0133 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): 9.01E-010 Pa (6.76E-012 mm Hg) Log Koa (Koawin est ): 22.489 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.33E+003 Octanol/air (Koa) model: 7.57E+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 = 305.4129 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.215 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 : 7.254E-004 L/mol-sec Ka Half-Life at pH 7: 302.775 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.525 (BCF = 335.3) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 1.23E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.111E+016 hours (3.796E+015 days) Half-Life from Model Lake : 9.939E+017 hours (4.141E+016 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 1.11e-008 0.812 1000 Water 8.23 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 3.91 1.3e+004 0 Persistence Time: 2.97e+003 hr
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