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2-(3-Biphenylyl)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]acetamide
c1ccc(cc1)c2cccc(c2)CC(=O)NCCc3c[nH]c4c3cc(cc4)O
InChI=1S/C24H22N2O2/c27-21-9-10-23-22(15-21)20(16-26-23)11-12-25-24(28)14-17-5-4-8-19(13-17)18-6-2-1-3-7-18/h1-10,13,15-16,26-27H,11-12,14H2,(H,25,28)
HDZNSBAISQLELX-UHFFFAOYSA-N
CSID:21378385, http://www.chemspider.com/Chemical-Structure.21378385.html (accessed 18:54, Apr 24, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.16 (Adapted Stein & Brown method) Melting Pt (deg C): 272.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-015 (Modified Grain method) Subcooled liquid VP: 8.59E-013 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): 2.275 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.79E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.428E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -16.943 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1346 Biowin2 (Non-Linear Model) : 0.9866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2550 (weeks-months) Biowin4 (Primary Survey Model) : 3.4262 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1542 Biowin6 (MITI Non-Linear Model): 0.0064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8911 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): 1.15E-010 Pa (8.59E-013 mm Hg) Log Koa (Koawin est ): 21.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E+004 Octanol/air (Koa) model: 7.82E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.0039 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.234E+006 Log Koc: 6.965 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 = 2.808 (BCF = 643) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 2.79E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.039E+015 hours (1.683E+014 days) Half-Life from Model Lake : 4.406E+016 hours (1.836E+015 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 3.76e-006 1.15 1000 Water 9.84 900 1000 Soil 81.7 1.8e+003 1000 Sediment 8.46 8.1e+003 0 Persistence Time: 2.01e+003 hr
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