Try beta.chemspider
- 11 of 11 defined stereocentres
(2aS,3R,5aR,7aS,7bR,11S,11aR,12aR,13aR,13bS)-3-[(2R)-4,5-Dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-11-hydroxy-3,7b-dimethyltetradecahydrooxireno[4',4a']naphtho[2',1':4,5]indeno[1,7a-c]furan-5,8(9H)-di one
CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)CC[C@@H]7O)C)O6)C(=O)O2)C)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/h15-18,20-22,30H,5-12H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,25+,26-,27-,28-/m1/s1
PGJRQHKPPYIVQE-BGDMQGTOSA-N
CSID:9926767, http://www.chemspider.com/Chemical-Structure.9926767.html (accessed 03:57, Apr 24, 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) = 1.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.02 (Adapted Stein & Brown method) Melting Pt (deg C): 275.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-017 (Modified Grain method) Subcooled liquid VP: 1.23E-014 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): 238.6 log Kow used: 1.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 82.341 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.746E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.27 (KowWin est) Log Kaw used: -15.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0523 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6890 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0902 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7553 Biowin6 (MITI Non-Linear Model): 0.1014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6758 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): 1.64E-012 Pa (1.23E-014 mm Hg) Log Koa (Koawin est ): 16.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.83E+006 Octanol/air (Koa) model: 4.8E+003 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 = 105.9401 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.212 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 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 : 568.4 Log Koc: 2.755 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 = 0.279 (BCF = 1.902) log Kow used: 1.27 (estimated) Volatilization from Water: Henry LC: 2.33E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.532E+013 hours (2.305E+012 days) Half-Life from Model Lake : 6.034E+014 hours (2.514E+013 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0108 0.463 1000 Water 46 4.32e+003 1000 Soil 53.9 8.64e+003 1000 Sediment 0.108 3.89e+004 0 Persistence Time: 1.35e+003 hr
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