Try beta.chemspider
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione
c1ccc2c(c1)-c3ccc4c5ccc-6c7c5c(ccc7C(=O)c8c6cccc8)c9c4c3c(cc9)C2=O
InChI=1S/C34H16O2/c35-33-25-7-3-1-5-17(25)19-9-11-21-22-12-10-20-18-6-2-4-8-26(18)34(36)28-16-14-24(30(22)32(20)28)23-13-15-27(33)31(19)29(21)23/h1-16H
YKSGNOMLAIJTLT-UHFFFAOYSA-N
CSID:8015, http://www.chemspider.com/Chemical-Structure.8015.html (accessed 12:52, Apr 24, 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) = 9.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 734.29 (Adapted Stein & Brown method) Melting Pt (deg C): 322.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.08E-020 (Modified Grain method) MP (exp database): 490-495 deg C Subcooled liquid VP: 2E-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): 1.395e-006 log Kow used: 9.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.565e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.187E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.22 (KowWin est) Log Kaw used: -12.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1134 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3461 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4424 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2790 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4746 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): 2.67E-012 Pa (2E-014 mm Hg) Log Koa (Koawin est ): 21.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.13E+006 Octanol/air (Koa) model: 7.78E+008 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 = 30.0193 E-12 cm3/molecule-sec Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.276 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.549E+007 Log Koc: 7.550 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 = 0.923 (BCF = 8.367) log Kow used: 9.22 (estimated) Volatilization from Water: Henry LC: 1.28E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.773E+010 hours (4.072E+009 days) Half-Life from Model Lake : 1.066E+012 hours (4.442E+010 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0235 8.55 1000 Water 0.699 4.32e+003 1000 Soil 43.4 8.64e+003 1000 Sediment 55.9 3.89e+004 0 Persistence Time: 1.17e+004 hr
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