N-(2,6-Diethylphenyl)-2-(2-phenylethyl)benzamide
CCc1cccc(c1NC(=O)c2ccccc2CCc3ccccc3)CC
InChI=1S/C25H27NO/c1-3-20-14-10-15-21(4-2)24(20)26-25(27)23-16-9-8-13-22(23)18-17-19-11-6-5-7-12-19/h5-16H,3-4,17-18H2,1-2H3,(H,26,27)
CNRQVEFZMBDAPI-UHFFFAOYSA-N
CSID:1276790, http://www.chemspider.com/Chemical-Structure.1276790.html (accessed 07:58, Apr 19, 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) = 6.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.25 (Adapted Stein & Brown method) Melting Pt (deg C): 227.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.77E-011 (Modified Grain method) Subcooled liquid VP: 4.15E-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): 0.01914 log Kow used: 6.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00016674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.10E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.808E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.40 (KowWin est) Log Kaw used: -7.897 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.297 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1343 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0775 (months ) Biowin4 (Primary Survey Model) : 3.2682 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3481 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3051 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): 5.53E-007 Pa (4.15E-009 mm Hg) Log Koa (Koawin est ): 14.297 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.42 Octanol/air (Koa) model: 48.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.1918 E-12 cm3/molecule-sec Half-Life = 0.332 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.987 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.761E+005 Log Koc: 5.678 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 = 4.227 (BCF = 1.687e+004) log Kow used: 6.40 (estimated) Volatilization from Water: Henry LC: 3.1E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.571E+006 hours (1.488E+005 days) Half-Life from Model Lake : 3.896E+007 hours (1.623E+006 days) Removal In Wastewater Treatment: Total removal: 93.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.51 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 0.0462 7.98 1000 Water 1.93 1.44e+003 1000 Soil 38.4 2.88e+003 1000 Sediment 59.6 1.3e+004 0 Persistence Time: 4.77e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight