Try beta.chemspider
N-(4-Bromo-2-methylphenyl)-3-(dimethylamino)benzamide
Cc1cc(ccc1NC(=O)c2cccc(c2)N(C)C)Br
InChI=1S/C16H17BrN2O/c1-11-9-13(17)7-8-15(11)18-16(20)12-5-4-6-14(10-12)19(2)3/h4-10H,1-3H3,(H,18,20)
QOPGKQYVEVCOKT-UHFFFAOYSA-N
CSID:601665, http://www.chemspider.com/Chemical-Structure.601665.html (accessed 18:56, Jul 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) = 3.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 455.27 (Adapted Stein & Brown method) Melting Pt (deg C): 191.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.48E-009 (Modified Grain method) Subcooled liquid VP: 3.64E-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): 4.888 log Kow used: 3.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.813E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.75 (KowWin est) Log Kaw used: -9.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.207 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5381 Biowin2 (Non-Linear Model) : 0.0866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9429 (months ) Biowin4 (Primary Survey Model) : 3.0624 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0292 Biowin6 (MITI Non-Linear Model): 0.0126 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0056 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): 4.85E-005 Pa (3.64E-007 mm Hg) Log Koa (Koawin est ): 13.207 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0618 Octanol/air (Koa) model: 3.95 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.691 Mackay model : 0.832 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.9116 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.761 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2710 Log Koc: 3.433 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 = 2.189 (BCF = 154.4) log Kow used: 3.75 (estimated) Volatilization from Water: Henry LC: 8.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.251E+008 hours (5.215E+006 days) Half-Life from Model Lake : 1.365E+009 hours (5.689E+007 days) Removal In Wastewater Treatment: Total removal: 20.08 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.84 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 0.000166 1.58 1000 Water 8.83 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.43 1.3e+004 0 Persistence Time: 2.87e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight