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N-Benzyl-4-(pentanoylamino)-N-(2-pyridinyl)benzamide
CCCCC(=O)Nc1ccc(cc1)C(=O)N(Cc2ccccc2)c3ccccn3
InChI=1S/C24H25N3O2/c1-2-3-12-23(28)26-21-15-13-20(14-16-21)24(29)27(22-11-7-8-17-25-22)18-19-9-5-4-6-10-19/h4-11,13-17H,2-3,12,18H2,1H3,(H,26,28)
XEADNOLTDZRLHT-UHFFFAOYSA-N
CSID:2227608, http://www.chemspider.com/Chemical-Structure.2227608.html (accessed 14:23, May 21, 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) = 4.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.42 (Adapted Stein & Brown method) Melting Pt (deg C): 256.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-013 (Modified Grain method) Subcooled liquid VP: 1.09E-010 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): 0.2345 log Kow used: 4.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30498 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.131E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.91 (KowWin est) Log Kaw used: -12.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.249 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0653 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3406 (weeks-months) Biowin4 (Primary Survey Model) : 3.9548 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0211 Biowin6 (MITI Non-Linear Model): 0.0099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0077 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): 1.45E-008 Pa (1.09E-010 mm Hg) Log Koa (Koawin est ): 17.249 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 206 Octanol/air (Koa) model: 4.36E+004 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 = 29.0075 E-12 cm3/molecule-sec Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.425 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 : 1.757E+005 Log Koc: 5.245 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 = 3.081 (BCF = 1205) log Kow used: 4.91 (estimated) Volatilization from Water: Henry LC: 1.12E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.029E+011 hours (4.288E+009 days) Half-Life from Model Lake : 1.123E+012 hours (4.677E+010 days) Removal In Wastewater Treatment: Total removal: 74.65 percent Total biodegradation: 0.66 percent Total sludge adsorption: 73.99 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 0.000988 8.85 1000 Water 8.57 900 1000 Soil 75.3 1.8e+003 1000 Sediment 16.1 8.1e+003 0 Persistence Time: 2.18e+003 hr
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