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N-[2-(2-Methyl-1H-indol-3-yl)ethyl]-4-oxo-4-phenylbutanamide
Cc1c(c2ccccc2[nH]1)CCNC(=O)CCC(=O)c3ccccc3
InChI=1S/C21H22N2O2/c1-15-17(18-9-5-6-10-19(18)23-15)13-14-22-21(25)12-11-20(24)16-7-3-2-4-8-16/h2-10,23H,11-14H2,1H3,(H,22,25)
GGDVLEZRUWOZCV-UHFFFAOYSA-N
CSID:1666345, http://www.chemspider.com/Chemical-Structure.1666345.html (accessed 00:50, Apr 25, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.56 (Adapted Stein & Brown method) Melting Pt (deg C): 237.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.97E-012 (Modified Grain method) Subcooled liquid VP: 1.18E-009 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): 8.801 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.036 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.44E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.985E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -14.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.902 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0427 Biowin2 (Non-Linear Model) : 0.9693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2558 (weeks-months) Biowin4 (Primary Survey Model) : 3.4163 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1696 Biowin6 (MITI Non-Linear Model): 0.0543 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1800 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): 1.57E-007 Pa (1.18E-009 mm Hg) Log Koa (Koawin est ): 17.902 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 19.1 Octanol/air (Koa) model: 1.96E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.7363 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.935E+004 Log Koc: 4.900 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 = 1.112 (BCF = 12.94) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 8.44E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.269E+013 hours (5.286E+011 days) Half-Life from Model Lake : 1.384E+014 hours (5.766E+012 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 7.47e-007 1.17 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.736 8.1e+003 0 Persistence Time: 1.83e+003 hr
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