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N-(4-Bromophenyl)-N~2~-(2,3-dimethylphenyl)glycinamide
Cc1cccc(c1C)NCC(=O)Nc2ccc(cc2)Br
InChI=1S/C16H17BrN2O/c1-11-4-3-5-15(12(11)2)18-10-16(20)19-14-8-6-13(17)7-9-14/h3-9,18H,10H2,1-2H3,(H,19,20)
IYTWAKMNGAEJJZ-UHFFFAOYSA-N
CSID:1885985, http://www.chemspider.com/Chemical-Structure.1885985.html (accessed 18:51, 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) = 4.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.69 (Adapted Stein & Brown method) Melting Pt (deg C): 196.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-009 (Modified Grain method) Subcooled liquid VP: 2E-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): 1.745 log Kow used: 4.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0671 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.39E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.865E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.28 (KowWin est) Log Kaw used: -9.858 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5643 Biowin2 (Non-Linear Model) : 0.1881 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9879 (months ) Biowin4 (Primary Survey Model) : 3.1734 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0464 Biowin6 (MITI Non-Linear Model): 0.0172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3952 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): 2.67E-005 Pa (2E-007 mm Hg) Log Koa (Koawin est ): 14.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.112 Octanol/air (Koa) model: 33.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.803 Mackay model : 0.9 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 146.8603 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.874 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.851 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9851 Log Koc: 3.993 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 = 2.592 (BCF = 390.7) log Kow used: 4.28 (estimated) Volatilization from Water: Henry LC: 3.39E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.153E+008 hours (1.314E+007 days) Half-Life from Model Lake : 3.439E+009 hours (1.433E+008 days) Removal In Wastewater Treatment: Total removal: 44.19 percent Total biodegradation: 0.43 percent Total sludge adsorption: 43.76 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 0.000104 1.75 1000 Water 8.1 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 4.77 1.3e+004 0 Persistence Time: 3e+003 hr
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