2-({5-[(2-Aminoethyl)amino]-2-nitrophenyl}amino)ethanol
c1cc(c(cc1NCCN)NCCO)[N+](=O)[O-]
InChI=1S/C10H16N4O3/c11-3-4-12-8-1-2-10(14(16)17)9(7-8)13-5-6-15/h1-2,7,12-13,15H,3-6,11H2
NZVISMNKEXWNQN-UHFFFAOYSA-N
CSID:2141746, http://www.chemspider.com/Chemical-Structure.2141746.html (accessed 11:44, Mar 28, 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) = -0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.20 (Adapted Stein & Brown method) Melting Pt (deg C): 168.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.99E-009 (Modified Grain method) Subcooled liquid VP: 1.22E-007 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): 1e+006 log Kow used: -0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8579e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.261E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.85 (KowWin est) Log Kaw used: -16.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.269 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1732 Biowin2 (Non-Linear Model) : 0.0110 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4131 (weeks-months) Biowin4 (Primary Survey Model) : 3.3487 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0889 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1941 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): 1.63E-005 Pa (1.22E-007 mm Hg) Log Koa (Koawin est ): 15.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.184 Octanol/air (Koa) model: 456 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.869 Mackay model : 0.937 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.8509 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.903 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 47.32 Log Koc: 1.675 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 = 0.500 (BCF = 3.162) log Kow used: -0.85 (estimated) Volatilization from Water: Henry LC: 1.86E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.879E+014 hours (2.033E+013 days) Half-Life from Model Lake : 5.323E+015 hours (2.218E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.49e-010 1.48 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
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