3-[2-(Dibutylamino)ethyl]-1H-indol-4-ol
CCCCN(CCCC)CCc2cnc1cccc(O)c12
InChI=1S/C18H28N2O/c1-3-5-11-20(12-6-4-2)13-10-15-14-19-16-8-7-9-17(21)18(15)16/h7-9,14,19,21H,3-6,10-13H2,1-2H3
BDOJPNJIBDXWQQ-UHFFFAOYSA-N
CSID:10579818, http://www.chemspider.com/Chemical-Structure.10579818.html (accessed 04:01, Apr 20, 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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.44 (Adapted Stein & Brown method) Melting Pt (deg C): 172.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.61E-009 (Modified Grain method) Subcooled liquid VP: 2.57E-007 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): 95.16 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.057 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 : 3.67E-013 atm-m3/mole Group Method: 8.48E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.035E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -10.824 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.234 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7923 Biowin2 (Non-Linear Model) : 0.8657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8852 (weeks ) Biowin4 (Primary Survey Model) : 3.6529 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1573 Biowin6 (MITI Non-Linear Model): 0.0600 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2742 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): 3.43E-005 Pa (2.57E-007 mm Hg) Log Koa (Koawin est ): 15.234 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0875 Octanol/air (Koa) model: 421 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.76 Mackay model : 0.875 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 304.7992 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.266 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.069E+005 Log Koc: 5.705 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 = 1.695 (BCF = 49.59) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 8.48E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.173E+009 hours (4.886E+007 days) Half-Life from Model Lake : 1.279E+010 hours (5.33E+008 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 7.21e-005 0.842 1000 Water 15 360 1000 Soil 80.3 720 1000 Sediment 4.7 3.24e+003 0 Persistence Time: 818 hr
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