Try beta.chemspider
- 9 of 9 defined stereocentres
(1S,2S,3R,3aS,6aR,7aR,11aS,11bS,11cS)-1-Hydroxy-2,10-dimethoxy-3,11a,11c-trimethyl-2,3,3a,6a,7,7a,8,11a,11b,11c-decahydrodibenzo[de,g]chromene-5,11(1H,4H)-dione
C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2([C@H]([C@@H]([C@H]1OC)O)[C@@]4([C@@H](C3)CC=C(C4=O)OC)C)C
InChI=1S/C21H30O6/c1-10-12-9-15(22)27-14-8-11-6-7-13(25-4)19(24)20(11,2)18(21(12,14)3)16(23)17(10)26-5/h7,10-12,14,16-18,23H,6,8-9H2,1-5H3/t10-,11-,12+,14-,16-,17+,18-,20+,21-/m1/s1
PMUBJHMOAGANDY-DQNWMEBPSA-N
CSID:170463, http://www.chemspider.com/Chemical-Structure.170463.html (accessed 08:28, 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) = 0.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.15 (Adapted Stein & Brown method) Melting Pt (deg C): 210.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.6E-012 (Modified Grain method) Subcooled liquid VP: 2.45E-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): 9031 log Kow used: 0.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 302.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.434E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.20 (KowWin est) Log Kaw used: -11.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.096 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1555 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1989 (months ) Biowin4 (Primary Survey Model) : 3.3115 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5015 Biowin6 (MITI Non-Linear Model): 0.0265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9894 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): 3.27E-008 Pa (2.45E-010 mm Hg) Log Koa (Koawin est ): 12.096 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 91.8 Octanol/air (Koa) model: 0.306 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.961 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.5658 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.757 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 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: 0.20 (estimated) Volatilization from Water: Henry LC: 3.11E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.662E+010 hours (1.526E+009 days) Half-Life from Model Lake : 3.995E+011 hours (1.665E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00175 1.15 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0958 1.3e+004 0 Persistence Time: 1.17e+003 hr
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