N-[1-(1H-Indol-3-yl)-2-propanyl]-N-methyl-2-propyn-1-amine
CC(Cc1c[nH]c2c1cccc2)N(C)CC#C
InChI=1S/C15H18N2/c1-4-9-17(3)12(2)10-13-11-16-15-8-6-5-7-14(13)15/h1,5-8,11-12,16H,9-10H2,2-3H3
YBSNMTKOPMOXSG-UHFFFAOYSA-N
CSID:50487, http://www.chemspider.com/Chemical-Structure.50487.html (accessed 22:57, Apr 18, 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) = 2.57 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.87 (Adapted Stein & Brown method) Melting Pt (deg C): 121.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.05E-006 (Modified Grain method) Subcooled liquid VP: 8.12E-005 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): 2066 log Kow used: 2.57 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.522 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.86E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.304E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.57 (KowWin est) Log Kaw used: -8.119 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4892 Biowin2 (Non-Linear Model) : 0.1358 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3694 (weeks-months) Biowin4 (Primary Survey Model) : 3.1647 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0610 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1367 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): 0.0108 Pa (8.12E-005 mm Hg) Log Koa (Koawin est ): 10.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000277 Octanol/air (Koa) model: 0.012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00991 Mackay model : 0.0217 Octanol/air (Koa) model: 0.49 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 306.4588 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.129 Min Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0158 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.182E+004 Log Koc: 4.621 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 = 1.280 (BCF = 19.05) log Kow used: 2.57 (estimated) Volatilization from Water: Henry LC: 1.86E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.735E+006 hours (1.973E+005 days) Half-Life from Model Lake : 5.166E+007 hours (2.152E+006 days) Removal In Wastewater Treatment: Total removal: 3.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.21 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 0.00148 0.838 1000 Water 15.6 900 1000 Soil 84.2 1.8e+003 1000 Sediment 0.146 8.1e+003 0 Persistence Time: 1.63e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight