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N-[2-(4-Ethoxyphenyl)ethyl]-3-[1-(4-methylbenzyl)-1H-indol-3-yl]propanamide
CCOc1ccc(cc1)CCNC(=O)CCc2cn(c3c2cccc3)Cc4ccc(cc4)C
InChI=1S/C29H32N2O2/c1-3-33-26-15-12-23(13-16-26)18-19-30-29(32)17-14-25-21-31(28-7-5-4-6-27(25)28)20-24-10-8-22(2)9-11-24/h4-13,15-16,21H,3,14,17-20H2,1-2H3,(H,30,32)
AUTKSXQQQDOISQ-UHFFFAOYSA-N
CSID:13147909, http://www.chemspider.com/Chemical-Structure.13147909.html (accessed 13:15, Apr 26, 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) = 7.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.11 (Adapted Stein & Brown method) Melting Pt (deg C): 272.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-014 (Modified Grain method) Subcooled liquid VP: 1.27E-011 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): 0.00137 log Kow used: 7.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0003164 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.92E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.003E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.14 (KowWin est) Log Kaw used: -12.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0439 Biowin2 (Non-Linear Model) : 0.9684 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8886 (months ) Biowin4 (Primary Survey Model) : 3.2890 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1469 Biowin6 (MITI Non-Linear Model): 0.0056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4187 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): 1.69E-009 Pa (1.27E-011 mm Hg) Log Koa (Koawin est ): 19.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.77E+003 Octanol/air (Koa) model: 1.2E+007 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 = 255.5069 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.502 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.124E+007 Log Koc: 7.615 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 = 4.621 (BCF = 4.18e+004) log Kow used: 7.14 (estimated) Volatilization from Water: Henry LC: 6.92E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.776E+011 hours (7.4E+009 days) Half-Life from Model Lake : 1.937E+012 hours (8.072E+010 days) Removal In Wastewater Treatment: Total removal: 93.90 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.12 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 0.0017 1 1000 Water 1.3 1.44e+003 1000 Soil 40.7 2.88e+003 1000 Sediment 58 1.3e+004 0 Persistence Time: 5.82e+003 hr
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