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2,9-Dimethylisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinolinediium
C[n+]1cc2ccc3c4ccc5c[n+](cc6c5c4c(cc6)c7c3c2c(c1)cc7)C
InChI=1S/C26H18N2/c1-27-11-15-3-7-19-21-9-5-17-13-28(2)14-18-6-10-22(26(21)24(17)18)20-8-4-16(12-27)23(15)25(19)20/h3-14H,1-2H3/q+2
PTLVVXTVVBIZIR-UHFFFAOYSA-N
CSID:2340279, http://www.chemspider.com/Chemical-Structure.2340279.html (accessed 02:42, May 6, 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) = 6.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 589.15 (Adapted Stein & Brown method) Melting Pt (deg C): 254.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.49E-013 (Modified Grain method) Subcooled liquid VP: 1.41E-010 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): 0.0005317 log Kow used: 6.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00037742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.97E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.983E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.91 (KowWin est) Log Kaw used: -9.390 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0804 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6077 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6283 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2548 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4682 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): 1.88E-008 Pa (1.41E-010 mm Hg) Log Koa (Koawin est ): 16.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 160 Octanol/air (Koa) model: 4.9E+003 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 = 50.2720 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.553 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 : 7.958E+007 Log Koc: 7.901 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 = 4.624 (BCF = 4.211e+004) log Kow used: 6.91 (estimated) Volatilization from Water: Henry LC: 9.97E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.112E+008 hours (4.633E+006 days) Half-Life from Model Lake : 1.213E+009 hours (5.054E+007 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.02 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 0.0147 5.11 1000 Water 0.805 4.32e+003 1000 Soil 44.9 8.64e+003 1000 Sediment 54.3 3.89e+004 0 Persistence Time: 1.15e+004 hr
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