Try beta.chemspider
N-Benzyl-2-bromo-2-methylpropanamide
CC(C)(C(=O)NCc1ccccc1)Br
InChI=1S/C11H14BrNO/c1-11(2,12)10(14)13-8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,13,14)
GBWYPSSDQOXOFH-UHFFFAOYSA-N
CSID:133620, http://www.chemspider.com/Chemical-Structure.133620.html (accessed 10:52, May 13, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.78 (Adapted Stein & Brown method) Melting Pt (deg C): 136.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.01E-006 (Modified Grain method) Subcooled liquid VP: 5.26E-005 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): 144.5 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 324.25 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Haloacetamides Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.353E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -7.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7337 Biowin2 (Non-Linear Model) : 0.0907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4178 (weeks-months) Biowin4 (Primary Survey Model) : 3.5704 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2273 Biowin6 (MITI Non-Linear Model): 0.0260 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1324 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): 0.00701 Pa (5.26E-005 mm Hg) Log Koa (Koawin est ): 10.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000428 Octanol/air (Koa) model: 0.00528 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0152 Mackay model : 0.0331 Octanol/air (Koa) model: 0.297 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.5090 E-12 cm3/molecule-sec Half-Life = 0.737 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.846 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1392 Log Koc: 3.144 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 = 1.265 (BCF = 18.43) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 4.03E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.325E+006 hours (9.688E+004 days) Half-Life from Model Lake : 2.537E+007 hours (1.057E+006 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.00334 17.7 1000 Water 15.6 900 1000 Soil 84.3 1.8e+003 1000 Sediment 0.14 8.1e+003 0 Persistence Time: 1.66e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight