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N-(4-{[(4-Bromo-2-methylphenoxy)acetyl]amino}phenyl)-N-methylacetamide
Cc1cc(ccc1OCC(=O)Nc2ccc(cc2)N(C)C(=O)C)Br
InChI=1S/C18H19BrN2O3/c1-12-10-14(19)4-9-17(12)24-11-18(23)20-15-5-7-16(8-6-15)21(3)13(2)22/h4-10H,11H2,1-3H3,(H,20,23)
KQRRHSCEUJDRTN-UHFFFAOYSA-N
CSID:875317, http://www.chemspider.com/Chemical-Structure.875317.html (accessed 06:49, Jun 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.98 (Adapted Stein & Brown method) Melting Pt (deg C): 228.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-011 (Modified Grain method) Subcooled liquid VP: 3.54E-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): 6.422 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5507 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.09E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.828E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -9.898 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.098 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0578 Biowin2 (Non-Linear Model) : 0.9817 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9571 (months ) Biowin4 (Primary Survey Model) : 3.5492 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3126 Biowin6 (MITI Non-Linear Model): 0.0720 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2946 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): 4.72E-007 Pa (3.54E-009 mm Hg) Log Koa (Koawin est ): 13.098 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.36 Octanol/air (Koa) model: 3.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.1194 E-12 cm3/molecule-sec Half-Life = 0.559 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.713 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3152 Log Koc: 3.499 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 = 1.764 (BCF = 58.02) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 3.09E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.748E+008 hours (1.562E+007 days) Half-Life from Model Lake : 4.089E+009 hours (1.704E+008 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 0.00565 13.4 1000 Water 10 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.407 1.3e+004 0 Persistence Time: 2.72e+003 hr
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