Try beta.chemspider
- 8 of 8 defined stereocentres
(1'S,3S,3aR,4R,6'S,7'R,7aR,9'S)-7'-Hydroxy-3-methoxy-7a-methyl-10'-methylenehexahydro-1H,11'H-spiro[2-benzofuran-4,5'-[3]oxatricyclo[7.2.1.0~1,6~]dodecane]-2',11'-dione
C[C@@]12CCC[C@@]3([C@@H]1[C@H](OC2)OC)COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O
InChI=1S/C21H28O6/c1-11-12-7-13(22)14-20(10-27-18(24)21(14,8-12)16(11)23)6-4-5-19(2)9-26-17(25-3)15(19)20/h12-15,17,22H,1,4-10H2,2-3H3/t12-,13-,14+,15-,17+,19+,20-,21+/m1/s1
OCIBRRBOOBNKJY-CQVBDWECSA-N
CSID:10183773, http://www.chemspider.com/Chemical-Structure.10183773.html (accessed 16:14, May 19, 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) = 0.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.00 (Adapted Stein & Brown method) Melting Pt (deg C): 211.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.23E-012 (Modified Grain method) Subcooled liquid VP: 2.15E-010 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): 2300 log Kow used: 0.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 54.871 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.803E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.91 (KowWin est) Log Kaw used: -14.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3384 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9913 (months ) Biowin4 (Primary Survey Model) : 3.1610 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6341 Biowin6 (MITI Non-Linear Model): 0.1222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7174 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): 2.87E-008 Pa (2.15E-010 mm Hg) Log Koa (Koawin est ): 15.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 105 Octanol/air (Koa) model: 317 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 = 93.7371 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.369 Hrs 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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.91 (estimated) Volatilization from Water: Henry LC: 1.54E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.376E+012 hours (3.074E+011 days) Half-Life from Model Lake : 8.047E+013 hours (3.353E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 9.54e-006 2.46 1000 Water 44.3 1.44e+003 1000 Soil 55.6 2.88e+003 1000 Sediment 0.0931 1.3e+004 0 Persistence Time: 1.27e+003 hr
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