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Dibenzo[de,gh][1,10]phenanthroline
c1cc2ccnc3c2c(c1)c4cccc5c4c3ncc5
InChI=1S/C18H10N2/c1-3-11-7-9-19-17-15(11)13(5-1)14-6-2-4-12-8-10-20-18(17)16(12)14/h1-10H
ZCZUREINUPMEAS-UHFFFAOYSA-N
CSID:13076606, http://www.chemspider.com/Chemical-Structure.13076606.html (accessed 12:59, Apr 25, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.63 (Adapted Stein & Brown method) Melting Pt (deg C): 190.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.27E-009 (Modified Grain method) Subcooled liquid VP: 3.99E-007 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): 0.5972 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.79766 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-012 atm-m3/mole Group Method: 3.54E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.073E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -10.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0308 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8379 (months ) Biowin4 (Primary Survey Model) : 2.7786 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0378 Biowin6 (MITI Non-Linear Model): 0.0262 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1182 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.32E-005 Pa (3.99E-007 mm Hg) Log Koa (Koawin est ): 14.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0564 Octanol/air (Koa) model: 49.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.671 Mackay model : 0.819 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0035 E-12 cm3/molecule-sec Half-Life = 0.214 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.567 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.745 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.031E+005 Log Koc: 5.905 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 = 2.423 (BCF = 265) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 3.54E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.637E+008 hours (1.099E+007 days) Half-Life from Model Lake : 2.877E+009 hours (1.199E+008 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 6.29e-005 5.13 1000 Water 8.41 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.92 1.3e+004 0 Persistence Time: 2.94e+003 hr
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