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N-(3-Acetylphenyl)-4-(2-methyl-2-propanyl)benzamide
CC(=O)c1cccc(c1)NC(=O)c2ccc(cc2)C(C)(C)C
InChI=1S/C19H21NO2/c1-13(21)15-6-5-7-17(12-15)20-18(22)14-8-10-16(11-9-14)19(2,3)4/h5-12H,1-4H3,(H,20,22)
YVRSOYOPLSUWNX-UHFFFAOYSA-N
CSID:631053, http://www.chemspider.com/Chemical-Structure.631053.html (accessed 06:05, Jun 6, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.18 (Adapted Stein & Brown method) Melting Pt (deg C): 193.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.93E-009 (Modified Grain method) Subcooled liquid VP: 2.91E-007 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): 2.834 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.761E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -9.630 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6400 Biowin2 (Non-Linear Model) : 0.3383 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2576 (weeks-months) Biowin4 (Primary Survey Model) : 3.4513 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2127 Biowin6 (MITI Non-Linear Model): 0.0550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5396 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): 3.88E-005 Pa (2.91E-007 mm Hg) Log Koa (Koawin est ): 13.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0773 Octanol/air (Koa) model: 20.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.736 Mackay model : 0.861 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7534 E-12 cm3/molecule-sec Half-Life = 1.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.160 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.799 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 723.4 Log Koc: 2.859 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 = 1.763 (BCF = 57.98) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 5.74E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.753E+008 hours (7.304E+006 days) Half-Life from Model Lake : 1.912E+009 hours (7.968E+007 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.000199 26.3 1000 Water 10.5 900 1000 Soil 84.7 1.8e+003 1000 Sediment 4.86 8.1e+003 0 Persistence Time: 1.94e+003 hr
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