- Charge
6-Amino-4-{[3-amino-4-({4-[(1-methyl-4-pyridiniumyl)amino]phenyl}carbamoyl)phenyl]amino}-1-methylquinolinium
C[n+]1ccc(cc1)Nc2ccc(cc2)NC(=O)c3ccc(cc3N)Nc4cc[n+](c5c4cc(cc5)N)C
InChI=1S/C29H27N7O/c1-35-14-11-22(12-15-35)32-20-4-6-21(7-5-20)34-29(37)24-9-8-23(18-26(24)31)33-27-13-16-36(2)28-10-3-19(30)17-25(27)28/h3-18H,30H2,1-2H3,(H3,31,34,37)/p+2
DOZAHXWWOPAJKW-UHFFFAOYSA-P
CSID:110601, http://www.chemspider.com/Chemical-Structure.110601.html (accessed 12:02, Mar 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 778.16 (Adapted Stein & Brown method) Melting Pt (deg C): 342.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-019 (Modified Grain method) Subcooled liquid VP: 1.29E-015 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): 0.3879 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.064177 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.41E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.219E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -25.744 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 29.634 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2113 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5188 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9104 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -1.1222 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5291 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): 1.72E-013 Pa (1.29E-015 mm Hg) Log Koa (Koawin est ): 29.634 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E+007 Octanol/air (Koa) model: 1.06E+017 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 = 400.2720 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.240 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 : 1.375E+008 Log Koc: 8.138 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 = 2.293 (BCF = 196.5) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 4.41E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.944E+024 hours (1.227E+023 days) Half-Life from Model Lake : 3.211E+025 hours (1.338E+024 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 1.56e-012 0.641 1000 Water 4.17 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.33 3.89e+004 0 Persistence Time: 8.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight