3-[2-(Dimethylamino)ethyl]-N-(3-nitro-2-pyridinyl)-1H-indol-5-amine
CN(C)CCC1=CNC2=C1C=C(C=C2)NC3=C(C=CC=N3)[N+](=O)[O-]
InChI=1S/C17H19N5O2/c1-21(2)9-7-12-11-19-15-6-5-13(10-14(12)15)20-17-16(22(23)24)4-3-8-18-17/h3-6,8,10-11,19H,7,9H2,1-2H3,(H,18,20)
SZQUYNBBTURBHB-UHFFFAOYSA-N
CSID:8557120, http://www.chemspider.com/Chemical-Structure.8557120.html (accessed 13:29, 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) = 0.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.13 (Adapted Stein & Brown method) Melting Pt (deg C): 284.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.08E-018 (Modified Grain method) Subcooled liquid VP: 3.02E-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): 7.734e+004 log Kow used: 0.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8240.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.79E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.266E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.06 (KowWin est) Log Kaw used: -26.136 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0533 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7991 (months ) Biowin4 (Primary Survey Model) : 2.8932 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4921 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2362 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): 4.03E-013 Pa (3.02E-015 mm Hg) Log Koa (Koawin est ): 26.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E+006 Octanol/air (Koa) model: 3.85E+013 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 = 286.3081 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.898 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 : 4.081E+005 Log Koc: 5.611 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: 0.06 (estimated) Volatilization from Water: Henry LC: 1.79E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.909E+024 hours (2.462E+023 days) Half-Life from Model Lake : 6.446E+025 hours (2.686E+024 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 1.24e-012 0.897 1000 Water 48.7 1.44e+003 1000 Soil 51.2 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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