Try beta.chemspider
- 2 of 4 defined stereocentres
(1S,2R)-1,2,5,8-Tetrahydroxy-3,3,9,11,11-pentamethyl-2,3,6b,14a-tetrahydro-1H,7H,11H-chromeno[6',5':4,5]furo[2,3-b]pyrano[2,3-h]chromen-7-one
O=C3c6c(OC4Oc2c(cc(O)c1OC([C@H](O)[C@@H](O)c12)(C)C)C34)c5\C=C/C(Oc5c(c6O)C)(C)C
InChI=1S/C26H26O9/c1-9-16(28)14-17(29)13-11-8-12(27)22-15(18(30)23(31)26(4,5)35-22)21(11)33-24(13)32-20(14)10-6-7-25(2,3)34-19(9)10/h6-8,13,18,23-24,27-28,30-31H,1-5H3/t13?,18-,23+,24?/m0/s1
RNXLXGBRVRLLLQ-TZMZAPKUSA-N
CSID:9492612, http://www.chemspider.com/Chemical-Structure.9492612.html (accessed 19:23, May 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.34 (Adapted Stein & Brown method) Melting Pt (deg C): 289.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-019 (Modified Grain method) Subcooled liquid VP: 2.48E-016 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): 1.163 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.431 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.550E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -21.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3429 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7367 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3322 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8304 Biowin6 (MITI Non-Linear Model): 0.3390 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0129 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): 3.31E-014 Pa (2.48E-016 mm Hg) Log Koa (Koawin est ): 25.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.07E+007 Octanol/air (Koa) model: 4.72E+012 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 = 315.4507 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.413 Min Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 5358 Log Koc: 3.729 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 = 1.599 (BCF = 39.71) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 1.53E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.406E+019 hours (3.502E+018 days) Half-Life from Model Lake : 9.17E+020 hours (3.821E+019 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 1.94e-007 0.766 1000 Water 3.97 4.32e+003 1000 Soil 93.9 8.64e+003 1000 Sediment 2.1 3.89e+004 0 Persistence Time: 8.18e+003 hr
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