N-[(5-Methoxy-1-methyl-1H-indol-2-yl)methyl]-2-propyn-1-amine
Cn1c2ccc(cc2cc1CNCC#C)OC
InChI=1S/C14H16N2O/c1-4-7-15-10-12-8-11-9-13(17-3)5-6-14(11)16(12)2/h1,5-6,8-9,15H,7,10H2,2-3H3
PHOSPXFMBUITGW-UHFFFAOYSA-N
CSID:116001, http://www.chemspider.com/Chemical-Structure.116001.html (accessed 02:25, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.53 (Adapted Stein & Brown method) Melting Pt (deg C): 130.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-006 (Modified Grain method) Subcooled liquid VP: 9.76E-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): 5302 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 481.04 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.901E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -8.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.685 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9246 Biowin2 (Non-Linear Model) : 0.9579 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6610 (weeks-months) Biowin4 (Primary Survey Model) : 3.6388 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2889 Biowin6 (MITI Non-Linear Model): 0.0995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6692 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): 0.013 Pa (9.76E-005 mm Hg) Log Koa (Koawin est ): 10.685 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000231 Octanol/air (Koa) model: 0.0119 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00826 Mackay model : 0.0181 Octanol/air (Koa) model: 0.487 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.3380 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.709 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): 0.0132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.326E+004 Log Koc: 4.123 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 = 0.901 (BCF = 7.968) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 6.08E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.455E+007 hours (6.063E+005 days) Half-Life from Model Lake : 1.587E+008 hours (6.614E+006 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 0.000567 0.89 1000 Water 21.7 900 1000 Soil 78.2 1.8e+003 1000 Sediment 0.0924 8.1e+003 0 Persistence Time: 1.45e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight