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7-Amino-1,8-dimethyl-3-[(4-methylphenyl)amino]-5-phenylphenazin-5-ium
n1c4c([n+](c2c1cc(c(N)c2)C)c3ccccc3)cc(cc4C)Nc5ccc(cc5)C
InChI=1S/C27H24N4/c1-17-9-11-20(12-10-17)29-21-13-19(3)27-26(15-21)31(22-7-5-4-6-8-22)25-16-23(28)18(2)14-24(25)30-27/h4-16H,1-3H3,(H2,28,29)/p+1
HSWLATQUKDEQDB-UHFFFAOYSA-O
CSID:8587563, http://www.chemspider.com/Chemical-Structure.8587563.html (accessed 06:11, Jun 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.51 (Adapted Stein & Brown method) Melting Pt (deg C): 265.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.09E-014 (Modified Grain method) Subcooled liquid VP: 3.47E-011 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): 0.001412 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.030686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.057E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -15.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3791 Biowin2 (Non-Linear Model) : 0.0459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8306 (months ) Biowin4 (Primary Survey Model) : 2.8452 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5785 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8573 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): 4.63E-009 Pa (3.47E-011 mm Hg) Log Koa (Koawin est ): 21.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 648 Octanol/air (Koa) model: 7.71E+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 = 383.4506 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.084 Min 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 : 7.119E+006 Log Koc: 6.852 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 = 3.981 (BCF = 9575) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 9.36E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.26E+014 hours (5.249E+012 days) Half-Life from Model Lake : 1.374E+015 hours (5.726E+013 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 1.12e-006 0.669 1000 Water 2.22 1.44e+003 1000 Soil 49.1 2.88e+003 1000 Sediment 48.6 1.3e+004 0 Persistence Time: 5.35e+003 hr
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