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3-[2-(Dimethylamino)ethyl]-5-(1H-1,2,4-triazol-1-ylmethyl)-1H-indol-6-ol
n1cn(nc1)Cc2cc3c(cc2O)ncc3CCN(C)C
InChI=1S/C15H19N5O/c1-19(2)4-3-11-7-17-14-6-15(21)12(5-13(11)14)8-20-10-16-9-18-20/h5-7,9-10,17,21H,3-4,8H2,1-2H3
YQPPJBHQJWSUTE-UHFFFAOYSA-N
CSID:9916828, http://www.chemspider.com/Chemical-Structure.9916828.html (accessed 15:40, May 1, 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) = 0.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.14 (Adapted Stein & Brown method) Melting Pt (deg C): 193.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.85E-010 (Modified Grain method) Subcooled liquid VP: 4.62E-008 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): 8.693e+004 log Kow used: 0.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.27E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.391E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.96 (KowWin est) Log Kaw used: -14.874 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5769 Biowin2 (Non-Linear Model) : 0.1442 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2953 (weeks-months) Biowin4 (Primary Survey Model) : 3.1192 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1775 Biowin6 (MITI Non-Linear Model): 0.0053 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8975 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): 6.16E-006 Pa (4.62E-008 mm Hg) Log Koa (Koawin est ): 15.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.487 Octanol/air (Koa) model: 1.67E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 281.5364 E-12 cm3/molecule-sec Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.354 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.342E+005 Log Koc: 5.638 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: 0.96 (estimated) Volatilization from Water: Henry LC: 3.27E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.025E+013 hours (1.26E+012 days) Half-Life from Model Lake : 3.299E+014 hours (1.375E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.09e-008 0.912 1000 Water 41.1 900 1000 Soil 58.8 1.8e+003 1000 Sediment 0.086 8.1e+003 0 Persistence Time: 1.05e+003 hr
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