Try beta.chemspider
- 7 of 7 defined stereocentres
(3aR,5aS,9aR,10S,11S,14aR)-5,5,10-Trimethyl-11-[(2S)-4-methyl-5-oxo-2,5-dihydro-2-furanyl]-3,3a,5,5a,6,7,8,9,9a,10,11,14-dodecahydro-2H-cyclopenta[de]furo[3'',2'':2',3']furo[3',4':4,5]cyclohepta[1,2-g ]chromen-2-one
C[C@H]1[C@H]2CCc3c2c(cc4c3CC[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O[C@@H]1[C@@H]7C=C(C(=O)O7)C
InChI=1S/C28H32O6/c1-13-9-20(32-26(13)30)25-14(2)16-5-6-18-17-7-8-21-27(3,4)33-22-11-23(29)34-28(21,22)12-15(17)10-19(31-25)24(16)18/h9-10,14,16,20-22,25H,5-8,11-12H2,1-4H3/t14-,16+,20-,21-,22+,25-,28+/m0/s1
QFKYMFWLPPOWOB-MPHJNTCLSA-N
CSID:20162831, http://www.chemspider.com/Chemical-Structure.20162831.html (accessed 04:54, May 6, 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) = 4.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.70 (Adapted Stein & Brown method) Melting Pt (deg C): 262.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.24E-013 (Modified Grain method) Subcooled liquid VP: 4.93E-011 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): 0.3271 log Kow used: 4.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001512 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.81E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.317E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.18 (KowWin est) Log Kaw used: -10.706 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.886 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5101 Biowin2 (Non-Linear Model) : 0.9048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6625 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1218 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3101 Biowin6 (MITI Non-Linear Model): 0.0218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6647 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): 6.57E-009 Pa (4.93E-011 mm Hg) Log Koa (Koawin est ): 14.886 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 456 Octanol/air (Koa) model: 189 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 = 270.9783 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.420 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 5.004E+004 Log Koc: 4.699 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 = 2.516 (BCF = 327.7) log Kow used: 4.18 (estimated) Volatilization from Water: Henry LC: 4.81E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.624E+009 hours (1.093E+008 days) Half-Life from Model Lake : 2.862E+010 hours (1.193E+009 days) Removal In Wastewater Treatment: Total removal: 38.89 percent Total biodegradation: 0.39 percent Total sludge adsorption: 38.50 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 0.00579 0.755 1000 Water 5.66 4.32e+003 1000 Soil 90.5 8.64e+003 1000 Sediment 3.88 3.89e+004 0 Persistence Time: 5.17e+003 hr
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