Try beta.chemspider
- 7 of 7 defined stereocentres
(1R,2S,5R,8S,9S,12R,13R)-8,12-Dihydroxy-2,2',2',6,9,13-hexamethyl-16-methylene-6'H,11H-spiro[10,14-dioxatetracyclo[7.6.1.0~1,12~.0~2,7~]hexadec-6-ene-5,3'-pyran]-6',11,15-trione
C[C@@H]1[C@]2(C(=O)O[C@@]3([C@H](C4=C([C@@]5(CC[C@@]4([C@]2(C3=C)C(=O)O1)C)C=CC(=O)OC5(C)C)C)O)C)O
InChI=1S/C25H30O8/c1-12-16-17(27)22(7)13(2)24(18(28)31-14(3)25(24,30)19(29)33-22)21(16,6)10-11-23(12)9-8-15(26)32-20(23,4)5/h8-9,14,17,27,30H,2,10-11H2,1,3-7H3/t14-,17+,21+,22+,23+,24+,25-/m1/s1
DNKFADXVMUNRRM-XOPCMRBUSA-N
CSID:2342512, http://www.chemspider.com/Chemical-Structure.2342512.html (accessed 22:52, Apr 23, 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) = 2.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.74 (Adapted Stein & Brown method) Melting Pt (deg C): 278.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-018 (Modified Grain method) Subcooled liquid VP: 1.63E-015 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): 23.1 log Kow used: 2.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.83E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.790E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.06 (KowWin est) Log Kaw used: -9.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1069 Biowin2 (Non-Linear Model) : 0.3811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4938 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0819 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0377 Biowin6 (MITI Non-Linear Model): 0.6155 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4536 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): 2.17E-013 Pa (1.63E-015 mm Hg) Log Koa (Koawin est ): 11.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+007 Octanol/air (Koa) model: 0.0881 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.876 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 192.6591 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.666 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.743750 E-17 cm3/molecule-sec Half-Life = 0.148 Days (at 7E11 mol/cm3) Half-Life = 3.552 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 : 962.5 Log Koc: 2.983 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 = 0.883 (BCF = 7.64) log Kow used: 2.06 (estimated) Volatilization from Water: Henry LC: 7.83E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.601E+008 hours (6.671E+006 days) Half-Life from Model Lake : 1.747E+009 hours (7.278E+007 days) Removal In Wastewater Treatment: Total removal: 2.30 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.21 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 0.0239 0.969 1000 Water 26.6 4.32e+003 1000 Soil 73.2 8.64e+003 1000 Sediment 0.117 3.89e+004 0 Persistence Time: 1.85e+003 hr
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