- Charge
3,6-Diamino-10-{6-[(4-nitrobenzoyl)oxy]hexyl}acridinium
c1cc(ccc1C(=O)OCCCCCC[n+]2c3cc(ccc3cc4c2cc(cc4)N)N)[N+](=O)[O-]
InChI=1S/C26H26N4O4/c27-21-9-5-19-15-20-6-10-22(28)17-25(20)29(24(19)16-21)13-3-1-2-4-14-34-26(31)18-7-11-23(12-8-18)30(32)33/h5-12,15-17H,1-4,13-14H2,(H3,27,28)/p+1
ISRMGDMMDXSGNH-UHFFFAOYSA-O
CSID:19981376, http://www.chemspider.com/Chemical-Structure.19981376.html (accessed 03:03, Apr 20, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.04 (Adapted Stein & Brown method) Melting Pt (deg C): 289.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-015 (Modified Grain method) Subcooled liquid VP: 1.43E-012 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): 0.001219 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.37E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.135E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -16.252 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0696 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8844 (months ) Biowin4 (Primary Survey Model) : 3.0886 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4273 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6556 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): 1.91E-010 Pa (1.43E-012 mm Hg) Log Koa (Koawin est ): 21.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E+004 Octanol/air (Koa) model: 8.75E+008 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 = 208.6942 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.615 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 : 2.587E+007 Log Koc: 7.413 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.392E+000 L/mol-sec Kb Half-Life at pH 8: 5.762 days Kb Half-Life at pH 7: 57.621 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.382 (BCF = 2408) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 1.37E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.161E+014 hours (3.817E+013 days) Half-Life from Model Lake : 9.994E+015 hours (4.164E+014 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 6.28e-006 1.23 1000 Water 4.9 1.44e+003 1000 Soil 66.8 2.88e+003 1000 Sediment 28.3 1.3e+004 0 Persistence Time: 3.93e+003 hr
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