7,10,15,16-Tetrahydroxy-8-methoxy-3-methyl-3,4,6,7-tetrahydro-1H-tetraceno[2,1-g]isochromene-1,9,14-trione
CC1Cc2cc3c(c(c2C(=O)O1)O)-c4c(c(c5c(c4O)C(=O)c6cccc(c6C5=O)O)OC)C(C3)O
InChI=1S/C27H20O9/c1-9-6-10-7-11-8-14(29)18-19(15(11)23(31)16(10)27(34)36-9)25(33)20-21(26(18)35-2)24(32)17-12(22(20)30)4-3-5-13(17)28/h3-5,7,9,14,28-29,31,33H,6,8H2,1-2H3
HRWPMELFEHBAIH-UHFFFAOYSA-N
CSID:139333, http://www.chemspider.com/Chemical-Structure.139333.html (accessed 13:08, Apr 20, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 772.14 (Adapted Stein & Brown method) Melting Pt (deg C): 339.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-022 (Modified Grain method) Subcooled liquid VP: 4.17E-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): 0.01256 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.014838 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Benzyl Alcohols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.629E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -18.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4503 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3363 (weeks-months) Biowin4 (Primary Survey Model) : 3.5161 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3122 Biowin6 (MITI Non-Linear Model): 0.0367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0652 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): 5.56E-017 Pa (4.17E-019 mm Hg) Log Koa (Koawin est ): 24.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.4E+010 Octanol/air (Koa) model: 9.66E+011 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 = 181.6147 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.707 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 : 5964 Log Koc: 3.776 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 = 2.797 (BCF = 626.3) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 2.65E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.883E+017 hours (2.035E+016 days) Half-Life from Model Lake : 5.327E+018 hours (2.22E+017 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 0.0218 1.41 1000 Water 5.77 900 1000 Soil 47.3 1.8e+003 1000 Sediment 46.9 8.1e+003 0 Persistence Time: 2.26e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight