Try beta.chemspider
5-Methyl-8,14-diphenylbenzo[c]chrysene
c26cc(c1ccccc1c2c5cc(c3ccccc3)c4ccccc4c5c(c6)C)c7ccccc7
InChI=1S/C35H24/c1-23-20-26-21-31(24-12-4-2-5-13-24)28-17-9-11-19-30(28)35(26)33-22-32(25-14-6-3-7-15-25)27-16-8-10-18-29(27)34(23)33/h2-22H,1H3
YEHLQIHCEIJFQR-UHFFFAOYSA-N
CSID:9904688, http://www.chemspider.com/Chemical-Structure.9904688.html (accessed 19:08, Jul 6, 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) = 10.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 678.16 (Adapted Stein & Brown method) Melting Pt (deg C): 295.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.16E-016 (Modified Grain method) Subcooled liquid VP: 6.4E-013 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): 7.904e-008 log Kow used: 10.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4458e-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 : 3.18E-009 atm-m3/mole Group Method: 8.29E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.559E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.77 (KowWin est) Log Kaw used: -6.886 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1894 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3865 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4453 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3964 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1034 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.2107 BioHC Half-Life (days) : 1624.2671 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.53E-011 Pa (6.4E-013 mm Hg) Log Koa (Koawin est ): 17.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E+004 Octanol/air (Koa) model: 1.11E+005 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 = 117.9202 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.088 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 : 6.58E+009 Log Koc: 9.818 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 = 0.500 (BCF = 3.162) log Kow used: 10.77 (estimated) Volatilization from Water: Henry LC: 8.29E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.489E+006 hours (6.205E+004 days) Half-Life from Model Lake : 1.625E+007 hours (6.769E+005 days) Removal In Wastewater Treatment: Total removal: 94.04 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 0.00848 2.18 1000 Water 0.733 4.32e+003 1000 Soil 40.7 8.64e+003 1000 Sediment 58.6 3.89e+004 0 Persistence Time: 1.1e+004 hr
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