- 3 of 3 defined stereocentres
(6aS,10S,10aR)-8-Acetyl-5,6a,7,10,10a-pentahydroxy-2-methoxy-12-methyl-10a,11-dihydro-1,4,6,9(6aH,10H)-tetracenetetrone
O=C3C(\C(=O)C)=C(\O)[C@@]4(O)C(=O)c2c(c(c1C(=O)C(/OC)=C\C(=O)c1c2O)C)C[C@@]4(O)[C@@H]3O
InChI=1S/C22H18O11/c1-6-8-5-21(31)20(30)17(27)12(7(2)23)18(28)22(21,32)19(29)13(8)16(26)14-9(24)4-10(33-3)15(25)11(6)14/h4,20,26,28,30-32H,5H2,1-3H3/t20-,21-,22-/m1/s1
VVFZDXGXSSBHHZ-YPAWHYETSA-N
CSID:8542321, http://www.chemspider.com/Chemical-Structure.8542321.html (accessed 23:54, Sep 30, 2023)
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) = -0.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 729.80 (Adapted Stein & Brown method) Melting Pt (deg C): 319.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-022 (Modified Grain method) Subcooled liquid VP: 2.84E-019 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): 7163 log Kow used: -0.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.137E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.18 (KowWin est) Log Kaw used: -18.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3909 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8675 (months ) Biowin4 (Primary Survey Model) : 2.9202 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4656 Biowin6 (MITI Non-Linear Model): 0.0380 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3896 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): 3.79E-017 Pa (2.84E-019 mm Hg) Log Koa (Koawin est ): 18.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92E+010 Octanol/air (Koa) model: 6.73E+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 = 163.1653 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.787 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.347500 E-17 cm3/molecule-sec Half-Life = 0.850 Days (at 7E11 mol/cm3) Half-Life = 20.411 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 : 85.83 Log Koc: 1.934 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 = 0.500 (BCF = 3.162) log Kow used: -0.18 (estimated) Volatilization from Water: Henry LC: 5.9E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.125E+017 hours (8.852E+015 days) Half-Life from Model Lake : 2.318E+018 hours (9.657E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0753 1.46 1000 Water 54.3 1.44e+003 1000 Soil 45.6 2.88e+003 1000 Sediment 0.106 1.3e+004 0 Persistence Time: 782 hr
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