- Charge
1,1'-Bis(4-methoxyphenyl)-4,4'-bipyridinium
COc1ccc(cc1)[n+]2ccc(cc2)c3cc[n+](cc3)c4ccc(cc4)OC
InChI=1S/C24H22N2O2/c1-27-23-7-3-21(4-8-23)25-15-11-19(12-16-25)20-13-17-26(18-14-20)22-5-9-24(28-2)10-6-22/h3-18H,1-2H3/q+2
YSKLQTARMNBBHV-UHFFFAOYSA-N
CSID:1155164, http://www.chemspider.com/Chemical-Structure.1155164.html (accessed 12:48, Nov 28, 2023)
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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 523.16 (Adapted Stein & Brown method) Melting Pt (deg C): 223.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.32E-011 (Modified Grain method) Subcooled liquid VP: 7.09E-009 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): 0.2179 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.076444 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.28E-017 atm-m3/mole Group Method: 6.14E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.190E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -14.873 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8350 Biowin2 (Non-Linear Model) : 0.9042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2643 (weeks-months) Biowin4 (Primary Survey Model) : 3.4675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1328 Biowin6 (MITI Non-Linear Model): 0.0276 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4939 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): 9.45E-007 Pa (7.09E-009 mm Hg) Log Koa (Koawin est ): 19.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.17 Octanol/air (Koa) model: 2.15E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.6696 E-12 cm3/molecule-sec Half-Life = 0.318 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.812 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.519E+006 Log Koc: 6.655 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 = 3.204 (BCF = 1599) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 6.14E-012 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.835E+008 hours (7.647E+006 days) Half-Life from Model Lake : 2.002E+009 hours (8.342E+007 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.00647 7.62 1000 Water 7.88 900 1000 Soil 71.1 1.8e+003 1000 Sediment 21 8.1e+003 0 Persistence Time: 2.26e+003 hr
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