- 8 of 8 defined stereocentres
(3R,3aR,7aR,10R,10aR,12aR)-6-[(2R,4R)-2,4-Dimethyltetrahydro-2-furanyl]-3,7a,10,12a-tetramethyl-2,3,3a,9,10,10a,11,12a-octahydro-4H,7aH-furo[2,3-b]furo[3',2':5,6]pyrano[2,3-f]chromen-5-ol
O4c3c(c(O)c1c(O[C@]2(OC[C@H](C)[C@H]2C1)C)c3C[C@@H]5[C@@H](C)CO[C@]45C)[C@@]6(OC[C@H](C)C6)C
InChI=1S/C26H36O6/c1-13-9-24(4,28-10-13)20-21(27)16-7-18-14(2)11-29-25(18,5)31-22(16)17-8-19-15(3)12-30-26(19,6)32-23(17)20/h13-15,18-19,27H,7-12H2,1-6H3/t13-,14+,15+,18-,19-,24-,25-,26-/m1/s1
ZNYRREFJIKRTIT-LJJJLYAGSA-N
CSID:9277456, http://www.chemspider.com/Chemical-Structure.9277456.html (accessed 16:09, Apr 19, 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) = 7.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.74 (Adapted Stein & Brown method) Melting Pt (deg C): 218.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37E-011 (Modified Grain method) Subcooled liquid VP: 1.59E-009 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): 0.003038 log Kow used: 7.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0064261 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.638E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.38 (KowWin est) Log Kaw used: -13.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.344 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5690 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3448 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7737 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0837 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5054 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): 2.12E-007 Pa (1.59E-009 mm Hg) Log Koa (Koawin est ): 21.344 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.2 Octanol/air (Koa) model: 5.42E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.5800 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.514 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3503 Log Koc: 3.544 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 = 3.836 (BCF = 6848) log Kow used: 7.38 (estimated) Volatilization from Water: Henry LC: 2.66E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.641E+012 hours (1.934E+011 days) Half-Life from Model Lake : 5.063E+013 hours (2.11E+012 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.18 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 1.95e-007 1.03 1000 Water 0.616 4.32e+003 1000 Soil 53 8.64e+003 1000 Sediment 46.4 3.89e+004 0 Persistence Time: 1.49e+004 hr
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