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2-(1,2-Dimethyl-1H-indol-3-yl)-N-[3-(dipropylamino)propyl]-2-oxoacetamide
O=C(NCCCN(CCC)CCC)C(=O)c2c1ccccc1n(c2C)C
InChI=1S/C21H31N3O2/c1-5-13-24(14-6-2)15-9-12-22-21(26)20(25)19-16(3)23(4)18-11-8-7-10-17(18)19/h7-8,10-11H,5-6,9,12-15H2,1-4H3,(H,22,26)
FBHHFDZAPIPUEP-UHFFFAOYSA-N
CSID:5483454, http://www.chemspider.com/Chemical-Structure.5483454.html (accessed 00:47, Aug 5, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.11 (Adapted Stein & Brown method) Melting Pt (deg C): 226.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-011 (Modified Grain method) Subcooled liquid VP: 5E-009 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): 3.644 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.03E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.479E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -14.081 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.811 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6369 Biowin2 (Non-Linear Model) : 0.2646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0253 (months ) Biowin4 (Primary Survey Model) : 3.1809 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1119 Biowin6 (MITI Non-Linear Model): 0.0199 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6169 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): 6.67E-007 Pa (5E-009 mm Hg) Log Koa (Koawin est ): 17.811 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.5 Octanol/air (Koa) model: 1.59E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 283.3492 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.179 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.379E+004 Log Koc: 4.376 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 = 2.172 (BCF = 148.5) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 2.03E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.453E+012 hours (2.272E+011 days) Half-Life from Model Lake : 5.949E+013 hours (2.479E+012 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 2.57e-007 0.906 1000 Water 8.84 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.36 1.3e+004 0 Persistence Time: 2.87e+003 hr
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