Try beta.chemspider
- 2 of 2 defined stereocentres
(7S,9S)-9-Acetyl-6,7,9,11-tetrahydroxy-7,8,9,10-tetrahydro-5,12-tetracenedione
CC(=O)[C@@]1(Cc2c(c(c3c(c2O)C(=O)c4ccccc4C3=O)O)[C@H](C1)O)O
InChI=1S/C20H16O7/c1-8(21)20(27)6-11-13(12(22)7-20)19(26)15-14(18(11)25)16(23)9-4-2-3-5-10(9)17(15)24/h2-5,12,22,25-27H,6-7H2,1H3/t12-,20-/m0/s1
ZUFQFGSMHXKORU-YUNKPMOVSA-N
CSID:111046, http://www.chemspider.com/Chemical-Structure.111046.html (accessed 13:41, May 11, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.07 (Adapted Stein & Brown method) Melting Pt (deg C): 256.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-016 (Modified Grain method) Subcooled liquid VP: 6.02E-014 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): 3.551 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1150.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Benzyl Alcohols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.98E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.470E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -14.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.132 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8538 Biowin2 (Non-Linear Model) : 0.1428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3035 (weeks-months) Biowin4 (Primary Survey Model) : 3.2365 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3143 Biowin6 (MITI Non-Linear Model): 0.0868 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0496 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): 8.03E-012 Pa (6.02E-014 mm Hg) Log Koa (Koawin est ): 17.132 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.74E+005 Octanol/air (Koa) model: 3.33E+004 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 = 44.2468 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.901 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 : 67.04 Log Koc: 1.826 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 = 0.805 (BCF = 6.376) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 1.98E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.675E+012 hours (2.365E+011 days) Half-Life from Model Lake : 6.191E+013 hours (2.58E+012 days) Removal In Wastewater Treatment: Total removal: 6.04 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.92 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 0.032 5.8 1000 Water 13.5 900 1000 Soil 86.1 1.8e+003 1000 Sediment 0.337 8.1e+003 0 Persistence Time: 1.63e+003 hr
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