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4-Chloro-N-[1-(1H-indol-3-yl)-2-propanyl]benzamide
CC(Cc1c[nH]c2c1cccc2)NC(=O)c3ccc(cc3)Cl
InChI=1S/C18H17ClN2O/c1-12(21-18(22)13-6-8-15(19)9-7-13)10-14-11-20-17-5-3-2-4-16(14)17/h2-9,11-12,20H,10H2,1H3,(H,21,22)
USYARCNZPULBOG-UHFFFAOYSA-N
CSID:2105511, http://www.chemspider.com/Chemical-Structure.2105511.html (accessed 05:07, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.79 (Adapted Stein & Brown method) Melting Pt (deg C): 216.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-010 (Modified Grain method) Subcooled liquid VP: 1.74E-008 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): 1.407 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0349 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.43E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.680E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -11.463 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.993 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6810 Biowin2 (Non-Linear Model) : 0.4551 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1723 (months ) Biowin4 (Primary Survey Model) : 3.3680 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1176 Biowin6 (MITI Non-Linear Model): 0.0070 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3601 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): 2.32E-006 Pa (1.74E-008 mm Hg) Log Koa (Koawin est ): 15.993 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29 Octanol/air (Koa) model: 2.42E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 217.8499 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.952E+004 Log Koc: 4.952 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 = 2.786 (BCF = 610.4) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 8.43E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.228E+010 hours (5.118E+008 days) Half-Life from Model Lake : 1.34E+011 hours (5.583E+009 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 2.71e-005 1.18 1000 Water 7.61 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 8.06 1.3e+004 0 Persistence Time: 3.11e+003 hr
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