Try beta.chemspider
Diindeno[1,2,3-cd:1',2',3'-lm]perylene
c1ccc-2c(c1)-c3ccc4c5ccc-6c7c5c(ccc7-c8c6cccc8)c9c4c3c2cc9
InChI=1S/C32H16/c1-2-6-18-17(5-1)21-9-13-25-27-15-11-23-19-7-3-4-8-20(19)24-12-16-28(32(27)30(23)24)26-14-10-22(18)29(21)31(25)26/h1-16H
BKMIWBZIQAAZBD-UHFFFAOYSA-N
CSID:87318, http://www.chemspider.com/Chemical-Structure.87318.html (accessed 06:16, May 8, 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) = 9.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 592.89 (Adapted Stein & Brown method) Melting Pt (deg C): 255.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-013 (Modified Grain method) Subcooled liquid VP: 1.13E-010 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): 3.469e-006 log Kow used: 9.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0149e-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 : 6.32E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.193E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.16 (KowWin est) Log Kaw used: -6.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.748 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1009 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5126 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5662 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3589 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6032 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 4.7546 BioHC Half-Life (days) : 56838.1523 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.51E-008 Pa (1.13E-010 mm Hg) Log Koa (Koawin est ): 15.748 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 199 Octanol/air (Koa) model: 1.37E+003 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 = 366.1308 E-12 cm3/molecule-sec Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.034 Min Ozone Reaction: OVERALL Ozone Rate Constant = 233.455002 E-17 cm3/molecule-sec Half-Life = 0.005 Days (at 7E11 mol/cm3) Half-Life = 7.069 Min 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 : 7.245E+008 Log Koc: 8.860 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 = 1.844 (BCF = 69.9) log Kow used: 9.16 (estimated) Volatilization from Water: Henry LC: 6.32E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.856E+005 hours (7734 days) Half-Life from Model Lake : 2.025E+006 hours (8.438E+004 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 0.000454 0.101 1000 Water 0.751 4.32e+003 1000 Soil 39.2 8.64e+003 1000 Sediment 60 3.89e+004 0 Persistence Time: 1.06e+004 hr
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