Try beta.chemspider
Dibenzo[a,j]perylene
c1ccc2c(c1)cc3cccc4c3c2c5cccc6c5c4c7ccccc7c6
InChI=1S/C28H16/c1-3-11-21-17(7-1)15-19-9-5-14-24-25(19)27(21)23-13-6-10-20-16-18-8-2-4-12-22(18)28(24)26(20)23/h1-16H
GCANSAYVHQONFB-UHFFFAOYSA-N
CSID:109656, http://www.chemspider.com/Chemical-Structure.109656.html (accessed 17:48, 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) = 7.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.32 (Adapted Stein & Brown method) Melting Pt (deg C): 223.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.65E-011 (Modified Grain method) Subcooled liquid VP: 7.45E-009 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): 8.018e-005 log Kow used: 7.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2705e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.268E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5798 Biowin2 (Non-Linear Model) : 0.1196 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4203 (weeks-months) Biowin4 (Primary Survey Model) : 3.3393 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2130 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6032 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 4.2548 BioHC Half-Life (days) : 17978.8652 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.93E-007 Pa (7.45E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.02 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.5415 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.624 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.820000 E-17 cm3/molecule-sec Half-Life = 0.097 Days (at 7E11 mol/cm3) Half-Life = 2.327 Hrs Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.032E+008 Log Koc: 8.014 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 = 3.550 (BCF = 3550) log Kow used: 7.92 (estimated) Volatilization from Water: Henry LC: 3.27E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3366 hours (140.2 days) Half-Life from Model Lake : 3.687E+004 hours (1536 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.00933 0.625 1000 Water 1.92 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.6 8.1e+003 0 Persistence Time: 3.11e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight