2-{[(2-Isopropylphenoxy)acetyl]amino}benzamide
CC(C)c1ccccc1OCC(=O)Nc2ccccc2C(=O)N
InChI=1S/C18H20N2O3/c1-12(2)13-7-4-6-10-16(13)23-11-17(21)20-15-9-5-3-8-14(15)18(19)22/h3-10,12H,11H2,1-2H3,(H2,19,22)(H,20,21)
RIXISXYQZFTHAA-UHFFFAOYSA-N
CSID:727977, http://www.chemspider.com/Chemical-Structure.727977.html (accessed 19:51, Dec 7, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.41 (Adapted Stein & Brown method) Melting Pt (deg C): 231.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-011 (Modified Grain method) Subcooled liquid VP: 2.42E-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): 7.95 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.931 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.445E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -11.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.658 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2057 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2675 (weeks-months) Biowin4 (Primary Survey Model) : 3.8165 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3376 Biowin6 (MITI Non-Linear Model): 0.1537 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0996 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): 3.23E-007 Pa (2.42E-009 mm Hg) Log Koa (Koawin est ): 14.658 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3 Octanol/air (Koa) model: 112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.7438 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.806 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1080 Log Koc: 3.034 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 = 2.110 (BCF = 128.7) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 2.4E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.312E+009 hours (1.796E+008 days) Half-Life from Model Lake : 4.704E+010 hours (1.96E+009 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 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 0.000988 5.61 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.18 8.1e+003 0 Persistence Time: 1.85e+003 hr
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