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10-(3-Carboxypropyl)-3,6-bis(dimethylamino)acridinium
CN(C)c1ccc2cc3ccc(cc3[n+](c2c1)CCCC(=O)O)N(C)C
InChI=1S/C21H25N3O2/c1-22(2)17-9-7-15-12-16-8-10-18(23(3)4)14-20(16)24(19(15)13-17)11-5-6-21(25)26/h7-10,12-14H,5-6,11H2,1-4H3/p+1
MKQMNDVKTPYYKZ-UHFFFAOYSA-O
CSID:17340444, http://www.chemspider.com/Chemical-Structure.17340444.html (accessed 19:31, Apr 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.87 (Adapted Stein & Brown method) Melting Pt (deg C): 221.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.24E-011 (Modified Grain method) Subcooled liquid VP: 9.12E-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): 0.1801 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 147.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.864E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -12.712 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2419 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2753 (weeks-months) Biowin4 (Primary Survey Model) : 3.1488 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1175 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0352 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): 1.22E-006 Pa (9.12E-009 mm Hg) Log Koa (Koawin est ): 17.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47 Octanol/air (Koa) model: 3.65E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.0027 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.893E+004 Log Koc: 4.949 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 = 0.500 (BCF = 3.162) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 4.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.314E+011 hours (9.642E+009 days) Half-Life from Model Lake : 2.524E+012 hours (1.052E+011 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 4.68e-006 1.23 1000 Water 10.1 900 1000 Soil 83 1.8e+003 1000 Sediment 6.92 8.1e+003 0 Persistence Time: 1.98e+003 hr
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