Try beta.chemspider
- 5 of 7 defined stereocentres
(3R,5S,6R,12S,16R)-3-(3-Furyl)-6,12,16-trimethyl-2,8,14,17-tetraoxapentacyclo[7.6.1.1~3,9~.0~1,12~.0~5,16~]heptadecane-7,13-dione
C[C@@H]1[C@@H]2C[C@@]3(OC4([C@]2(C5(O3)COC(=O)[C@]5(CC4)C)C)OC1=O)c6ccoc6
InChI=1S/C20H22O7/c1-11-13-8-18(12-4-7-23-9-12)26-19-10-24-15(22)16(19,2)5-6-20(27-18,17(13,19)3)25-14(11)21/h4,7,9,11,13H,5-6,8,10H2,1-3H3/t11-,13+,16-,17-,18-,19?,20?/m1/s1
MIZCOUBLUGPQEO-FPASHFTESA-N
CSID:2343039, http://www.chemspider.com/Chemical-Structure.2343039.html (accessed 14:20, Jun 16, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.95 (Adapted Stein & Brown method) Melting Pt (deg C): 209.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.26E-010 (Modified Grain method) Subcooled liquid VP: 3.9E-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): 27.2 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6143 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.715E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -10.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6967 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5743 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9788 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7565 Biowin6 (MITI Non-Linear Model): 0.3767 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9320 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): 5.2E-006 Pa (3.9E-008 mm Hg) Log Koa (Koawin est ): 13.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.577 Octanol/air (Koa) model: 3.77 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.8806 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.201 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 177.8 Log Koc: 2.250 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 = 1.292 (BCF = 19.58) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 6.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.827E+009 hours (7.613E+007 days) Half-Life from Model Lake : 1.993E+010 hours (8.305E+008 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 5.42e-005 2.4 1000 Water 10.9 4.32e+003 1000 Soil 89 8.64e+003 1000 Sediment 0.118 3.89e+004 0 Persistence Time: 5.05e+003 hr
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