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N-(2-Bromobenzyl)-3-[1-(4-methylbenzyl)-1H-indol-3-yl]propanamide
Cc1ccc(cc1)Cn2cc(c3c2cccc3)CCC(=O)NCc4ccccc4Br
InChI=1S/C26H25BrN2O/c1-19-10-12-20(13-11-19)17-29-18-22(23-7-3-5-9-25(23)29)14-15-26(30)28-16-21-6-2-4-8-24(21)27/h2-13,18H,14-17H2,1H3,(H,28,30)
SEYHOCLGRQZDSN-UHFFFAOYSA-N
CSID:20350732, http://www.chemspider.com/Chemical-Structure.20350732.html (accessed 03:28, Jun 1, 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) = 6.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.95 (Adapted Stein & Brown method) Melting Pt (deg C): 265.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.82E-014 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 0.001423 log Kow used: 6.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014174 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.64E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.336E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.96 (KowWin est) Log Kaw used: -11.967 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.927 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7370 Biowin2 (Non-Linear Model) : 0.2017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8396 (months ) Biowin4 (Primary Survey Model) : 3.0969 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3365 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4546 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): 4.51E-009 Pa (3.38E-011 mm Hg) Log Koa (Koawin est ): 18.927 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 666 Octanol/air (Koa) model: 2.07E+006 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 = 222.6006 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.577 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 : 2.816E+007 Log Koc: 7.450 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 = 4.663 (BCF = 4.601e+004) log Kow used: 6.96 (estimated) Volatilization from Water: Henry LC: 2.64E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.764E+010 hours (1.985E+009 days) Half-Life from Model Lake : 5.197E+011 hours (2.165E+010 days) Removal In Wastewater Treatment: Total removal: 93.83 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.05 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 0.00228 1.15 1000 Water 1.36 1.44e+003 1000 Soil 40.8 2.88e+003 1000 Sediment 57.9 1.3e+004 0 Persistence Time: 5.72e+003 hr
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