Try beta.chemspider
3-(2-Aminoethyl)-4-methyl-1H-indole-5,6-diol
Cc1c2c(cc(c1O)O)[nH]cc2CCN
InChI=1S/C11H14N2O2/c1-6-10-7(2-3-12)5-13-8(10)4-9(14)11(6)15/h4-5,13-15H,2-3,12H2,1H3
DYUWKOKEHHGKGW-UHFFFAOYSA-N
CSID:112161, http://www.chemspider.com/Chemical-Structure.112161.html (accessed 06:25, Apr 30, 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) = 0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.53 (Adapted Stein & Brown method) Melting Pt (deg C): 168.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-008 (Modified Grain method) Subcooled liquid VP: 3.27E-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): 2.941e+005 log Kow used: 0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3586e+005 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 : 1.60E-018 atm-m3/mole Group Method: 1.09E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.015E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.85 (KowWin est) Log Kaw used: -16.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1441 Biowin2 (Non-Linear Model) : 0.9847 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7309 (weeks-months) Biowin4 (Primary Survey Model) : 3.5358 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3119 Biowin6 (MITI Non-Linear Model): 0.1320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5164 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): 4.36E-005 Pa (3.27E-007 mm Hg) Log Koa (Koawin est ): 17.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0688 Octanol/air (Koa) model: 2.65E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.713 Mackay model : 0.846 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.2488 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.78 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.993E+004 Log Koc: 4.299 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: 0.85 (estimated) Volatilization from Water: Henry LC: 1.09E-018 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.714E+014 hours (3.214E+013 days) Half-Life from Model Lake : 8.415E+015 hours (3.506E+014 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 5.98e-011 1.1 1000 Water 42.1 900 1000 Soil 57.8 1.8e+003 1000 Sediment 0.0866 8.1e+003 0 Persistence Time: 1.03e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight