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N,N-Dimethyl-2-(5-nitro-1H-indol-3-yl)ethanamine
CN(C)CCc1c[nH]c2c1cc(cc2)[N+](=O)[O-]
InChI=1S/C12H15N3O2/c1-14(2)6-5-9-8-13-12-4-3-10(15(16)17)7-11(9)12/h3-4,7-8,13H,5-6H2,1-2H3
WNAXXOOIDCPHIB-UHFFFAOYSA-N
CSID:825756, http://www.chemspider.com/Chemical-Structure.825756.html (accessed 10:27, May 13, 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) = -0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.85 (Adapted Stein & Brown method) Melting Pt (deg C): 232.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.68E-014 (Modified Grain method) Subcooled liquid VP: 9.64E-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): 6.974e+005 log Kow used: -0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1718.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.02E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.511E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.44 (KowWin est) Log Kaw used: -19.542 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4854 Biowin2 (Non-Linear Model) : 0.1230 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3518 (weeks-months) Biowin4 (Primary Survey Model) : 3.1532 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0515 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3131 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): 1.29E-009 Pa (9.64E-012 mm Hg) Log Koa (Koawin est ): 19.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.33E+003 Octanol/air (Koa) model: 3.1E+006 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 = 137.6487 E-12 cm3/molecule-sec Half-Life = 0.078 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.932 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 : 3.505E+004 Log Koc: 4.545 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: -0.44 (estimated) Volatilization from Water: Henry LC: 7.02E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.277E+018 hours (5.319E+016 days) Half-Life from Model Lake : 1.393E+019 hours (5.803E+017 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 1.39e-009 1.86 1000 Water 46.2 900 1000 Soil 53.7 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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