- 3 of 3 defined stereocentres
(7R,8R,10S)-8-Ethyl-1,4,6,7,8,10-hexahydroxy-7,8,9,10-tetrahydro-5,12-tetracenedione
CC[C@]1(C[C@@H](c2cc3c(c(c2[C@H]1O)O)C(=O)c4c(ccc(c4C3=O)O)O)O)O
InChI=1S/C20H18O8/c1-2-20(28)6-11(23)7-5-8-12(17(25)13(7)19(20)27)18(26)15-10(22)4-3-9(21)14(15)16(8)24/h3-5,11,19,21-23,25,27-28H,2,6H2,1H3/t11-,19+,20+/m0/s1
TWFQRMYYLLRFKE-JJFKOLPGSA-N
CSID:164263, http://www.chemspider.com/Chemical-Structure.164263.html (accessed 11:36, Mar 28, 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) = 2.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 641.58 (Adapted Stein & Brown method) Melting Pt (deg C): 278.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.2E-019 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 3.416 log Kow used: 2.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9599.9 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 : 5.83E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.739E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.94 (KowWin est) Log Kaw used: -16.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.563 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0582 Biowin2 (Non-Linear Model) : 0.4637 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5774 (weeks-months) Biowin4 (Primary Survey Model) : 3.4704 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4555 Biowin6 (MITI Non-Linear Model): 0.1798 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1679 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): 4.4E-014 Pa (3.3E-016 mm Hg) Log Koa (Koawin est ): 19.563 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82E+007 Octanol/air (Koa) model: 8.97E+006 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 = 88.4510 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.451 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 : 116.1 Log Koc: 2.065 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 = 0.720 (BCF = 5.25) log Kow used: 2.94 (estimated) Volatilization from Water: Henry LC: 5.83E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.974E+015 hours (8.225E+013 days) Half-Life from Model Lake : 2.153E+016 hours (8.973E+014 days) Removal In Wastewater Treatment: Total removal: 5.21 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.09 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 0.0197 2.9 1000 Water 14.1 900 1000 Soil 85.6 1.8e+003 1000 Sediment 0.281 8.1e+003 0 Persistence Time: 1.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight