4-[(3,6-Diamino-9-acridinyl)amino]benzamide
C1=CC(=CC=C1C(=O)N)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)N)N
InChI=1S/C20H17N5O/c21-12-3-7-15-17(9-12)25-18-10-13(22)4-8-16(18)19(15)24-14-5-1-11(2-6-14)20(23)26/h1-10H,21-22H2,(H2,23,26)(H,24,25)
RQHBBZVAGTVCHP-UHFFFAOYSA-N
CSID:8490865, http://www.chemspider.com/Chemical-Structure.8490865.html (accessed 21:35, Dec 6, 2023)
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) = 1.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.17 (Adapted Stein & Brown method) Melting Pt (deg C): 276.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-014 (Modified Grain method) Subcooled liquid VP: 8.3E-012 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): 26.12 log Kow used: 1.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1306.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.73E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.439E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.53 (KowWin est) Log Kaw used: -22.560 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.090 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0930 Biowin2 (Non-Linear Model) : 0.0074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9813 (months ) Biowin4 (Primary Survey Model) : 3.2326 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5737 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5195 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): 1.11E-009 Pa (8.3E-012 mm Hg) Log Koa (Koawin est ): 24.090 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.71E+003 Octanol/air (Koa) model: 3.02E+011 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 = 335.5980 E-12 cm3/molecule-sec Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.947 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 : 1.982E+005 Log Koc: 5.297 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 = 0.477 (BCF = 2.996) log Kow used: 1.53 (estimated) Volatilization from Water: Henry LC: 6.73E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.612E+021 hours (6.717E+019 days) Half-Life from Model Lake : 1.759E+022 hours (7.328E+020 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 1.27e-012 0.765 1000 Water 34 1.44e+003 1000 Soil 66 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.51e+003 hr
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