3-(2,6-Dichlorophenyl)-N-[2-(dimethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
Cc1c(c(no1)c2c(cccc2Cl)Cl)C(=O)NCCN(C)C
InChI=1S/C15H17Cl2N3O2/c1-9-12(15(21)18-7-8-20(2)3)14(19-22-9)13-10(16)5-4-6-11(13)17/h4-6H,7-8H2,1-3H3,(H,18,21)
JRNHWCOCPJVVRI-UHFFFAOYSA-N
CSID:2558561, http://www.chemspider.com/Chemical-Structure.2558561.html (accessed 19:25, Dec 4, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 484.54 (Adapted Stein & Brown method) Melting Pt (deg C): 205.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.3E-010 (Modified Grain method) Subcooled liquid VP: 6.74E-008 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): 32.61 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 526.53 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.146E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -13.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2793 Biowin2 (Non-Linear Model) : 0.0079 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6458 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8722 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0861 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3764 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): 8.99E-006 Pa (6.74E-008 mm Hg) Log Koa (Koawin est ): 15.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.334 Octanol/air (Koa) model: 2.01E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.923 Mackay model : 0.964 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.3491 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.292 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.909E+004 Log Koc: 4.464 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 = 1.397 (BCF = 24.93) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 1.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.899E+011 hours (2.874E+010 days) Half-Life from Model Lake : 7.526E+012 hours (3.136E+011 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 7.27e-008 2.58 1000 Water 9.27 4.32e+003 1000 Soil 90.6 8.64e+003 1000 Sediment 0.133 3.89e+004 0 Persistence Time: 5.55e+003 hr
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