Try beta.chemspider
1,1'-(1,1-Propanediyl)dipyrene
CCC(c1ccc2ccc3cccc4c3c2c1cc4)c5ccc6ccc7cccc8c7c6c5cc8
InChI=1S/C35H24/c1-2-27(28-17-13-25-11-9-21-5-3-7-23-15-19-30(28)34(25)32(21)23)29-18-14-26-12-10-22-6-4-8-24-16-20-31(29)35(26)33(22)24/h3-20,27H,2H2,1H3
QCJYJTNBJCMBOS-UHFFFAOYSA-N
CSID:11344510, http://www.chemspider.com/Chemical-Structure.11344510.html (accessed 18:50, 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) = 10.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.17 (Adapted Stein & Brown method) Melting Pt (deg C): 291.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-015 (Modified Grain method) Subcooled liquid VP: 1.11E-012 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): 1.296e-007 log Kow used: 10.52 (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 : 2.01E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.462E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 10.52 (KowWin est) Log Kaw used: -7.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7240 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.5432 (recalcitrant) Biowin4 (Primary Survey Model) : 1.7333 (recalcitrant) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4225 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0166 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.7171 BioHC Half-Life (days) : 5213.5938 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.48E-010 Pa (1.11E-012 mm Hg) Log Koa (Koawin est ): 17.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+004 Octanol/air (Koa) model: 9.89E+004 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 = 203.7023 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.630 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 : 6.752E+009 Log Koc: 9.829 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: 10.52 (estimated) Volatilization from Water: Henry LC: 2.01E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.142E+005 hours (2.559E+004 days) Half-Life from Model Lake : 6.7E+006 hours (2.792E+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 0.00522 1.26 1000 Water 0.74 4.32e+003 1000 Soil 40.1 8.64e+003 1000 Sediment 59.2 3.89e+004 0 Persistence Time: 1.08e+004 hr
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