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1,1'-(1,3-Propanediyl)dipyrene
c1cc2ccc3ccc(c4c3c2c(c1)cc4)CCCc5ccc6ccc7cccc8c7c6c5cc8
InChI=1S/C35H24/c1(4-22-10-12-28-16-14-24-6-2-8-26-18-20-30(22)34(28)32(24)26)5-23-11-13-29-17-15-25-7-3-9-27-19-21-31(23)35(29)33(25)27/h2-3,6-21H,1,4-5H2
OUEIPKXVZRHNIB-UHFFFAOYSA-N
CSID:102902, http://www.chemspider.com/Chemical-Structure.102902.html (accessed 18:46, 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) = 11.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.17 (Adapted Stein & Brown method) Melting Pt (deg C): 294.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.15E-016 (Modified Grain method) Subcooled liquid VP: 7.23E-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): 4.066e-008 log Kow used: 11.11 (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: 7.92E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.029E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 11.11 (KowWin est) Log Kaw used: -7.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.195 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.6694 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.4683 (recalcitrant) Biowin4 (Primary Survey Model) : 1.6648 (recalcitrant) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5245 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0992 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 3.5638 BioHC Half-Life (days) : 3662.3604 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 9.64E-011 Pa (7.23E-013 mm Hg) Log Koa (Koawin est ): 18.195 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11E+004 Octanol/air (Koa) model: 3.85E+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 = 203.7107 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 : 7.043E+009 Log Koc: 9.848 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: 11.11 (estimated) Volatilization from Water: Henry LC: 7.92E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.559E+007 hours (6.495E+005 days) Half-Life from Model Lake : 1.7E+008 hours (7.085E+006 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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