N-(3-{[2-(4-Chlorophenoxy)-2-methylpropanoyl]amino}-4-methoxyphenyl)-2-furamide
CC(C)(C(=O)Nc1cc(ccc1OC)NC(=O)c2ccco2)Oc3ccc(cc3)Cl
InChI=1S/C22H21ClN2O5/c1-22(2,30-16-9-6-14(23)7-10-16)21(27)25-17-13-15(8-11-18(17)28-3)24-20(26)19-5-4-12-29-19/h4-13H,1-3H3,(H,24,26)(H,25,27)
UFXQDGLLCJCKHJ-UHFFFAOYSA-N
CSID:1057061, http://www.chemspider.com/Chemical-Structure.1057061.html (accessed 13:31, Sep 21, 2023)
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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.95 (Adapted Stein & Brown method) Melting Pt (deg C): 272.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-014 (Modified Grain method) Subcooled liquid VP: 1.37E-011 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): 1.427 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054149 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.024E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -12.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.359 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8611 Biowin2 (Non-Linear Model) : 0.9552 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6080 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4753 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2372 Biowin6 (MITI Non-Linear Model): 0.0180 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8732 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): 1.83E-009 Pa (1.37E-011 mm Hg) Log Koa (Koawin est ): 16.359 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E+003 Octanol/air (Koa) model: 5.61E+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 = 113.4827 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.131 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 : 1.386E+004 Log Koc: 4.142 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 = 2.142 (BCF = 138.6) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 5.24E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.314E+011 hours (9.641E+009 days) Half-Life from Model Lake : 2.524E+012 hours (1.052E+011 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.00108 2.26 1000 Water 4.56 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 0.842 3.89e+004 0 Persistence Time: 7.55e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight