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Acridinium
c3ccc2cc1ccccc1[nH+]c2c3
InChI=1S/C13H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-9H/p+1
DZBUGLKDJFMEHC-UHFFFAOYSA-O
CSID:8329829, http://www.chemspider.com/Chemical-Structure.8329829.html (accessed 17:01, May 21, 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) = 3.32 Log Kow (Exper. database match) = 3.40 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.25 (Adapted Stein & Brown method) Melting Pt (deg C): 100.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-005 (Modified Grain method) MP (exp database): 108 deg C BP (exp database): 345.5 deg C VP (exp database): 1.35E-04 mm Hg at 25 deg C Subcooled liquid VP: 0.000894 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.383 log Kow used: 3.40 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 38.4 mg/L (25 deg C) Exper. Ref: BANWART,WL ET AL. (1982) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 176.02 mg/L Wat Sol (Exper. database match) = 38.40 Exper. Ref: BANWART,WL ET AL. (1982) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.72E-008 atm-m3/mole Group Method: 3.97E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.135E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.40 (exp database) Log Kaw used: -5.561 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6622 Biowin2 (Non-Linear Model) : 0.6139 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8031 (weeks ) Biowin4 (Primary Survey Model) : 3.5892 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2529 Biowin6 (MITI Non-Linear Model): 0.1726 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0228 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): 0.119 Pa (0.000894 mm Hg) Log Koa (Koawin est ): 8.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.52E-005 Octanol/air (Koa) model: 0.000224 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000908 Mackay model : 0.00201 Octanol/air (Koa) model: 0.0176 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.4998 E-12 cm3/molecule-sec Half-Life = 0.389 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.667 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00146 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.04E+004 Log Koc: 4.310 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 = 1.918 (BCF = 82.79) log Kow used: 3.40 (expkow database) Volatilization from Water: Henry LC: 3.97E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1976 hours (82.32 days) Half-Life from Model Lake : 2.167E+004 hours (902.7 days) Removal In Wastewater Treatment: Total removal: 10.97 percent Total biodegradation: 0.17 percent Total sludge adsorption: 10.78 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.747 9.33 1000 Water 23.7 360 1000 Soil 74.7 720 1000 Sediment 0.861 3.24e+003 0 Persistence Time: 489 hr
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