Try beta.chemspider
N-[2-(4-Chlorophenyl)ethyl]-2-(1H-indol-3-yl)-2-oxoacetamide
c1ccc2c(c1)c(c[nH]2)C(=O)C(=O)NCCc3ccc(cc3)Cl
InChI=1S/C18H15ClN2O2/c19-13-7-5-12(6-8-13)9-10-20-18(23)17(22)15-11-21-16-4-2-1-3-14(15)16/h1-8,11,21H,9-10H2,(H,20,23)
UEFJTYLAIMENNY-UHFFFAOYSA-N
CSID:1664834, http://www.chemspider.com/Chemical-Structure.1664834.html (accessed 22:19, Jun 15, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.45 (Adapted Stein & Brown method) Melting Pt (deg C): 230.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-011 (Modified Grain method) Subcooled liquid VP: 3.06E-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): 12.33 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.4598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.661E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -13.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6744 Biowin2 (Non-Linear Model) : 0.4064 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1414 (months ) Biowin4 (Primary Survey Model) : 3.3478 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0596 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0887 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): 4.08E-007 Pa (3.06E-009 mm Hg) Log Koa (Koawin est ): 17.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.35 Octanol/air (Koa) model: 5.07E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.4151 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.837 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.063E+004 Log Koc: 4.027 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 = 1.861 (BCF = 72.58) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 2.53E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.183E+012 hours (1.743E+011 days) Half-Life from Model Lake : 4.564E+013 hours (1.902E+012 days) Removal In Wastewater Treatment: Total removal: 9.71 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.55 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 5.47e-007 1.67 1000 Water 9.56 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.536 1.3e+004 0 Persistence Time: 2.79e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight