Try beta.chemspider
1,7,9,11-Tetrahydroxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxylic acid
Cc1cc2c(c(c1C(=O)O)O)-c3cc4c(c(c3CC2)O)C(=O)c5c(cc(cc5O)O)C4=O
InChI=1S/C24H16O8/c1-8-4-9-2-3-11-12(17(9)22(29)16(8)24(31)32)7-14-19(21(11)28)23(30)18-13(20(14)27)5-10(25)6-15(18)26/h4-7,25-26,28-29H,2-3H2,1H3,(H,31,32)
UDKVMASCRFDIIP-UHFFFAOYSA-N
CSID:129479, http://www.chemspider.com/Chemical-Structure.129479.html (accessed 18:09, Apr 25, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 722.67 (Adapted Stein & Brown method) Melting Pt (deg C): 316.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-020 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 0.002633 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00093079 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols-acid Salicylic Acid-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.81E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.145E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -19.555 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.805 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3595 Biowin2 (Non-Linear Model) : 0.9770 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2875 (weeks-months) Biowin4 (Primary Survey Model) : 3.1404 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2581 Biowin6 (MITI Non-Linear Model): 0.0338 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3563 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): 1.35E-014 Pa (1.01E-016 mm Hg) Log Koa (Koawin est ): 25.805 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.23E+008 Octanol/air (Koa) model: 1.57E+013 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 = 203.5136 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 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 : 2.582E+004 Log Koc: 4.412 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 = 1.750 (BCF = 56.23) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 6.81E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.788E+018 hours (7.449E+016 days) Half-Life from Model Lake : 1.95E+019 hours (8.126E+017 days) Removal In Wastewater Treatment: Total removal: 92.97 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.20 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 5.66e-005 1.26 1000 Water 2.61 900 1000 Soil 45.3 1.8e+003 1000 Sediment 52.1 8.1e+003 0 Persistence Time: 3.62e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight