5-(3-Chlorophenyl)-N-[3-methoxy-4-(pentanoylamino)phenyl]-2-furamide
CCCCC(=O)Nc1ccc(cc1OC)NC(=O)c2ccc(o2)c3cccc(c3)Cl
InChI=1S/C23H23ClN2O4/c1-3-4-8-22(27)26-18-10-9-17(14-21(18)29-2)25-23(28)20-12-11-19(30-20)15-6-5-7-16(24)13-15/h5-7,9-14H,3-4,8H2,1-2H3,(H,25,28)(H,26,27)
IYNUXBVHSUTOTR-UHFFFAOYSA-N
CSID:1582934, http://www.chemspider.com/Chemical-Structure.1582934.html (accessed 04:23, Apr 20, 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.17 (Adapted Stein & Brown method) Melting Pt (deg C): 284.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-015 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 0.4192 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041409 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.74E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.333E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -12.148 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0225 Biowin2 (Non-Linear Model) : 0.9879 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1810 (months ) Biowin4 (Primary Survey Model) : 3.8235 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1198 Biowin6 (MITI Non-Linear Model): 0.0108 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7817 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): 3.93E-010 Pa (2.95E-012 mm Hg) Log Koa (Koawin est ): 16.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63E+003 Octanol/air (Koa) model: 7.38E+003 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 = 128.7605 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.997 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 : 7.928E+004 Log Koc: 4.899 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 = 2.632 (BCF = 429) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 1.74E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.952E+010 hours (2.897E+009 days) Half-Life from Model Lake : 7.584E+011 hours (3.16E+010 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.0238 1.99 1000 Water 10 1.44e+003 1000 Soil 83.3 2.88e+003 1000 Sediment 6.66 1.3e+004 0 Persistence Time: 2.28e+003 hr
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