Try beta.chemspider
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2,3-Bis(3-nitrophenyl)quinolizinium
c1cc[n+]2cc(c(cc2c1)c3cccc(c3)[N+](=O)[O-])c4cccc(c4)[N+](=O)[O-]
InChI=1S/C21H14N3O4/c25-23(26)18-8-3-5-15(11-18)20-13-17-7-1-2-10-22(17)14-21(20)16-6-4-9-19(12-16)24(27)28/h1-14H/q+1
ADUDVHYIQARMON-UHFFFAOYSA-N
CSID:3846428, http://www.chemspider.com/Chemical-Structure.3846428.html (accessed 08:12, May 1, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 721.75 (Adapted Stein & Brown method) Melting Pt (deg C): 316.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.82E-021 (Modified Grain method) Subcooled liquid VP: 1.85E-017 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): 0.9604 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0031136 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.27E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.023E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -22.471 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2648 Biowin2 (Non-Linear Model) : 0.0081 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2045 (months ) Biowin4 (Primary Survey Model) : 3.2007 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4804 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1517 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): 2.47E-015 Pa (1.85E-017 mm Hg) Log Koa (Koawin est ): 26.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E+009 Octanol/air (Koa) model: 5.02E+013 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 = 3.0202 E-12 cm3/molecule-sec Half-Life = 3.542 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 42.498 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 : 2.547E+006 Log Koc: 6.406 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 = 2.255 (BCF = 180) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 8.27E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.368E+021 hours (5.7E+019 days) Half-Life from Model Lake : 1.492E+022 hours (6.218E+020 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 4.71e-007 85 1000 Water 8.69 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.76 1.3e+004 0 Persistence Time: 2.89e+003 hr
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