Try beta.chemspider
- 1 of 1 defined stereocentres
(8R)-8-Acetyl-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-5,12-tetracenedione
O=C(C)[C@]4(O)Cc3c(c(O)c2C(=O)c1c(OC)cccc1C(=O)c2c3O)CC4
InChI=1S/C21H18O7/c1-9(22)21(27)7-6-10-12(8-21)19(25)15-16(17(10)23)20(26)14-11(18(15)24)4-3-5-13(14)28-2/h3-5,23,25,27H,6-8H2,1-2H3/t21-/m1/s1
SAMGALZMSQPNHS-OAQYLSRUSA-N
CSID:8243990, http://www.chemspider.com/Chemical-Structure.8243990.html (accessed 10:47, May 4, 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) = 4.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.39 (Adapted Stein & Brown method) Melting Pt (deg C): 250.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-015 (Modified Grain method) Subcooled liquid VP: 6.07E-013 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): 0.8684 log Kow used: 4.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.251E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.26 (KowWin est) Log Kaw used: -13.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8749 Biowin2 (Non-Linear Model) : 0.4296 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9796 (months ) Biowin4 (Primary Survey Model) : 3.0954 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2529 Biowin6 (MITI Non-Linear Model): 0.0508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1434 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): 8.09E-011 Pa (6.07E-013 mm Hg) Log Koa (Koawin est ): 18.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E+004 Octanol/air (Koa) model: 3.41E+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 = 45.5743 E-12 cm3/molecule-sec Half-Life = 0.235 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.816 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 974.1 Log Koc: 2.989 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 = 1.738 (BCF = 54.76) log Kow used: 4.26 (estimated) Volatilization from Water: Henry LC: 3.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.578E+012 hours (1.491E+011 days) Half-Life from Model Lake : 3.903E+013 hours (1.626E+012 days) Removal In Wastewater Treatment: Total removal: 43.12 percent Total biodegradation: 0.42 percent Total sludge adsorption: 42.69 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 0.00348 5.63 1000 Water 8.24 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.63 1.3e+004 0 Persistence Time: 2.94e+003 hr
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