5,5-Bis(4-pyridinylmethyl)-5H-pyrido[3',2':4,5]cyclopenta[1,2-b]pyridine
c1cc2c(nc1)-c3c(cccn3)C2(Cc4ccncc4)Cc5ccncc5
InChI=1S/C23H18N4/c1-3-19-21(26-9-1)22-20(4-2-10-27-22)23(19,15-17-5-11-24-12-6-17)16-18-7-13-25-14-8-18/h1-14H,15-16H2
FJYRSJDIZKTXKB-UHFFFAOYSA-N
CSID:169416, http://www.chemspider.com/Chemical-Structure.169416.html (accessed 11:36, Mar 29, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 503.32 (Adapted Stein & Brown method) Melting Pt (deg C): 214.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-010 (Modified Grain method) Subcooled liquid VP: 2.26E-008 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): 5.632 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01337 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.64E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.793E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -15.637 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1122 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2063 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9767 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3931 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.4865 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): 3.01E-006 Pa (2.26E-008 mm Hg) Log Koa (Koawin est ): 19.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.996 Octanol/air (Koa) model: 6.41E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.973 Mackay model : 0.988 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.6787 E-12 cm3/molecule-sec Half-Life = 1.884 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.519E+004 Log Koc: 4.930 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 = 2.211 (BCF = 162.6) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 5.64E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.943E+014 hours (8.097E+012 days) Half-Life from Model Lake : 2.12E+015 hours (8.833E+013 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 5.48e-010 45.2 1000 Water 4.31 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 1.02 3.89e+004 0 Persistence Time: 7.92e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight