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2-(4-Bromophenyl)-N-{4-chloro-3-[5-(hydroxymethyl)-2-furyl]phenyl}acetamide
c1cc(ccc1CC(=O)Nc2ccc(c(c2)c3ccc(o3)CO)Cl)Br
InChI=1S/C19H15BrClNO3/c20-13-3-1-12(2-4-13)9-19(24)22-14-5-7-17(21)16(10-14)18-8-6-15(11-23)25-18/h1-8,10,23H,9,11H2,(H,22,24)
YBQQMSTZKOZPBK-UHFFFAOYSA-N
CSID:21272238, http://www.chemspider.com/Chemical-Structure.21272238.html (accessed 06:40, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 572.63 (Adapted Stein & Brown method) Melting Pt (deg C): 246.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.19E-015 (Modified Grain method) Subcooled liquid VP: 1.06E-012 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): 0.2915 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1104 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.957E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -13.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6781 Biowin2 (Non-Linear Model) : 0.0934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9578 (months ) Biowin4 (Primary Survey Model) : 3.1883 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1161 Biowin6 (MITI Non-Linear Model): 0.0036 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9893 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): 1.41E-010 Pa (1.06E-012 mm Hg) Log Koa (Koawin est ): 18.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.12E+004 Octanol/air (Koa) model: 4.79E+005 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 = 75.2541 E-12 cm3/molecule-sec Half-Life = 0.142 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.706 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 8336 Log Koc: 3.921 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 = 2.160 (BCF = 144.5) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 4.55E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.639E+012 hours (1.1E+011 days) Half-Life from Model Lake : 2.879E+013 hours (1.2E+012 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.00264 3.41 1000 Water 7.67 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 8.7 1.3e+004 0 Persistence Time: 3.06e+003 hr
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