Try beta.chemspider
- 10 of 12 defined stereocentres
(2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aS,13bS)-3-(4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-5,11-dihydroxy-3,7b-dimethyl-1,2,2a,3,6,7,7a,7b,12a,13,13a,13b-dodecahydrooxireno[4',4a']naphtho[2',1':4,5 ]indeno[1,7a-c]furan-8(11H)-one
O=C/7OC([C@@]2(OC(O)[C@]13CC[C@H]4[C@H]([C@@H]1CC[C@H]23)C[C@H]6O[C@@]56[C@@H](O)/C=C\C(=O)[C@]45C)C)CC(=C\7C)\C
InChI=1S/C28H36O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h7-8,15-18,20-22,24,30,32H,5-6,9-12H2,1-4H3/t15-,16+,17+,18-,20+,21?,22-,24?,25+,26-,27-,28-/m1/s1
JAQPZFGKYMQWIT-FXFUMUMNSA-N
CSID:8966352, http://www.chemspider.com/Chemical-Structure.8966352.html (accessed 01:46, Apr 27, 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) = 1.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.71 (Adapted Stein & Brown method) Melting Pt (deg C): 267.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-017 (Modified Grain method) Subcooled liquid VP: 9.37E-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): 51.3 log Kow used: 1.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 471.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Methacrylates Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.523E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.46 (KowWin est) Log Kaw used: -16.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4151 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7001 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9810 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5596 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8397 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): 1.25E-012 Pa (9.37E-015 mm Hg) Log Koa (Koawin est ): 18.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.4E+006 Octanol/air (Koa) model: 5.28E+005 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 = 190.3415 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.674 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.196873 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.544 Min 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 : 19.05 Log Koc: 1.280 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 = 0.421 (BCF = 2.637) log Kow used: 1.46 (estimated) Volatilization from Water: Henry LC: 3.28E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.929E+015 hours (1.637E+014 days) Half-Life from Model Lake : 4.287E+016 hours (1.786E+015 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.000381 0.395 1000 Water 38.5 4.32e+003 1000 Soil 61.4 8.64e+003 1000 Sediment 0.0984 3.89e+004 0 Persistence Time: 1.99e+003 hr
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