Try beta.chemspider
- 6 of 6 defined stereocentres
Methyl (2S,4aS,6aR,7R,10aR,10bR)-2-(3-furyl)-7-hydroxy-6a,10b-dimethyl-4-oxo-1,4,4a,5,6,6a,7,10,10a,10b-decahydro-2H-benzo[f]isochromene-7-carboxylate
O=C(OC)[C@@]4(O)/C=C\C[C@H]2[C@]4(CC[C@@H]3C(=O)O[C@H](c1ccoc1)C[C@]23C)C
InChI=1S/C21H26O6/c1-19-11-15(13-7-10-26-12-13)27-17(22)14(19)6-9-20(2)16(19)5-4-8-21(20,24)18(23)25-3/h4,7-8,10,12,14-16,24H,5-6,9,11H2,1-3H3/t14-,15+,16-,19+,20-,21+/m1/s1
WWNYZTBMVRRLJM-GOLBOHCDSA-N
CSID:8627456, http://www.chemspider.com/Chemical-Structure.8627456.html (accessed 16:43, Apr 26, 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) = 2.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.28 (Adapted Stein & Brown method) Melting Pt (deg C): 201.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-011 (Modified Grain method) Subcooled liquid VP: 9.17E-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): 177.6 log Kow used: 2.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.440E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (KowWin est) Log Kaw used: -6.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.547 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3659 Biowin2 (Non-Linear Model) : 0.6640 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0158 (months ) Biowin4 (Primary Survey Model) : 3.3051 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6208 Biowin6 (MITI Non-Linear Model): 0.3166 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8630 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): 1.22E-007 Pa (9.17E-010 mm Hg) Log Koa (Koawin est ): 8.547 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 24.5 Octanol/air (Koa) model: 8.65E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 0.00687 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.9029 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.769 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1866 Log Koc: 3.271 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 = 1.017 (BCF = 10.39) log Kow used: 2.23 (estimated) Volatilization from Water: Henry LC: 1.18E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.601E+004 hours (4001 days) Half-Life from Model Lake : 1.048E+006 hours (4.365E+004 days) Removal In Wastewater Treatment: Total removal: 2.52 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.42 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 0.052 1.45 1000 Water 24.5 1.44e+003 1000 Soil 75.3 2.88e+003 1000 Sediment 0.133 1.3e+004 0 Persistence Time: 1.25e+003 hr
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