Try beta.chemspider
[2-(1H-Indol-3-yl)ethyl]dimethylamine oxide
C[N+](C)(CCc1c[nH]c2c1cccc2)[O-]
InChI=1S/C12H16N2O/c1-14(2,15)8-7-10-9-13-12-6-4-3-5-11(10)12/h3-6,9,13H,7-8H2,1-2H3
FSRSWKRQDYWUFG-UHFFFAOYSA-N
CSID:4475872, http://www.chemspider.com/Chemical-Structure.4475872.html (accessed 03:30, Jul 27, 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) = -0.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 528.43 (Adapted Stein & Brown method) Melting Pt (deg C): 225.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-013 (Modified Grain method) Subcooled liquid VP: 2.5E-011 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): 1.836e+005 log Kow used: -0.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.151 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.71E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.589E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.76 (KowWin est) Log Kaw used: -17.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.802 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7045 Biowin2 (Non-Linear Model) : 0.6617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6707 (weeks-months) Biowin4 (Primary Survey Model) : 3.4830 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1278 Biowin6 (MITI Non-Linear Model): 0.0997 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3337 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): 3.33E-009 Pa (2.5E-011 mm Hg) Log Koa (Koawin est ): 16.802 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 900 Octanol/air (Koa) model: 1.56E+004 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 = 214.3624 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.599 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 : 1.013E+004 Log Koc: 4.006 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: -0.76 (estimated) Volatilization from Water: Henry LC: 6.71E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.25E+016 hours (5.209E+014 days) Half-Life from Model Lake : 1.364E+017 hours (5.683E+015 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 4.96e-008 1.2 1000 Water 46.3 900 1000 Soil 53.6 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 974 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight