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N,N-Dimethyl-N'-(1-nitro-9-acridinyl)-1,4-butanediamine
CN(C)CCCCNc1c2ccccc2nc3c1c(ccc3)[N+](=O)[O-]
InChI=1S/C19H22N4O2/c1-22(2)13-6-5-12-20-19-14-8-3-4-9-15(14)21-16-10-7-11-17(18(16)19)23(24)25/h3-4,7-11H,5-6,12-13H2,1-2H3,(H,20,21)
GQVGLJVXOMJDPG-UHFFFAOYSA-N
CSID:128664, http://www.chemspider.com/Chemical-Structure.128664.html (accessed 22:46, Apr 23, 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) = 1.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.20 (Adapted Stein & Brown method) Melting Pt (deg C): 283.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-018 (Modified Grain method) Subcooled liquid VP: 3.48E-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): 489.8 log Kow used: 1.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 810.02 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.60E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.404E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.25 (KowWin est) Log Kaw used: -23.569 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1469 Biowin2 (Non-Linear Model) : 0.0026 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0593 (months ) Biowin4 (Primary Survey Model) : 2.9617 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2934 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6775 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): 4.64E-013 Pa (3.48E-015 mm Hg) Log Koa (Koawin est ): 24.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.47E+006 Octanol/air (Koa) model: 1.62E+012 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 = 127.9227 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.003 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 : 3.526E+006 Log Koc: 6.547 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 = 0.259 (BCF = 1.816) log Kow used: 1.25 (estimated) Volatilization from Water: Henry LC: 6.6E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.634E+022 hours (6.81E+020 days) Half-Life from Model Lake : 1.783E+023 hours (7.429E+021 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 3.43e-010 2.01 1000 Water 39.5 1.44e+003 1000 Soil 60.4 2.88e+003 1000 Sediment 0.0907 1.3e+004 0 Persistence Time: 1.37e+003 hr
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