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2-[(3-Bromo-4-biphenylyl)oxy]-N-(2-cyanophenyl)acetamide
c1ccc(cc1)c2ccc(c(c2)Br)OCC(=O)Nc3ccccc3C#N
InChI=1S/C21H15BrN2O2/c22-18-12-16(15-6-2-1-3-7-15)10-11-20(18)26-14-21(25)24-19-9-5-4-8-17(19)13-23/h1-12H,14H2,(H,24,25)
RIDOUNFCWNFHFH-UHFFFAOYSA-N
CSID:4142031, http://www.chemspider.com/Chemical-Structure.4142031.html (accessed 16:47, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.87 (Adapted Stein & Brown method) Melting Pt (deg C): 248.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-012 (Modified Grain method) Subcooled liquid VP: 2.78E-010 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): 0.07796 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024583 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.59E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.011E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -11.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.661 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2205 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9905 (months ) Biowin4 (Primary Survey Model) : 3.3289 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2088 Biowin6 (MITI Non-Linear Model): 0.0318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4548 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): 3.71E-008 Pa (2.78E-010 mm Hg) Log Koa (Koawin est ): 16.661 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 80.9 Octanol/air (Koa) model: 1.12E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3643 E-12 cm3/molecule-sec Half-Life = 0.800 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.604 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.548E+004 Log Koc: 4.406 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 = 3.163 (BCF = 1454) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 5.59E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.114E+010 hours (8.807E+008 days) Half-Life from Model Lake : 2.306E+011 hours (9.608E+009 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.00116 19.2 1000 Water 6.09 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 19.4 1.3e+004 0 Persistence Time: 3.52e+003 hr
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