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4-[2-[(4-chlorophenyl)amino]-2-oxo-ethoxy]-N-cyclohexyl-benzamide
c1cc(ccc1C(=O)NC2CCCCC2)OCC(=O)Nc3ccc(cc3)Cl
InChI=1S/C21H23ClN2O3/c22-16-8-10-18(11-9-16)23-20(25)14-27-19-12-6-15(7-13-19)21(26)24-17-4-2-1-3-5-17/h6-13,17H,1-5,14H2,(H,23,25)(H,24,26)
CAUCCBZWCFMZBR-UHFFFAOYSA-N
CSID:1008436, http://www.chemspider.com/Chemical-Structure.1008436.html (accessed 16:54, Jun 3, 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.47 (Adapted Stein & Brown method) Melting Pt (deg C): 260.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-013 (Modified Grain method) Subcooled liquid VP: 5.99E-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): 0.2171 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2587 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.681E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -10.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.777 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9332 Biowin2 (Non-Linear Model) : 0.9581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9711 (months ) Biowin4 (Primary Survey Model) : 3.6122 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2421 Biowin6 (MITI Non-Linear Model): 0.0348 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8220 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): 7.99E-009 Pa (5.99E-011 mm Hg) Log Koa (Koawin est ): 15.777 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 376 Octanol/air (Koa) model: 1.47E+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 = 52.1001 E-12 cm3/molecule-sec Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.464 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2159 Log Koc: 3.334 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 = 3.114 (BCF = 1301) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 3.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.164E+009 hours (1.318E+008 days) Half-Life from Model Lake : 3.451E+010 hours (1.438E+009 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 0.0258 4.93 1000 Water 7.09 1.44e+003 1000 Soil 73.5 2.88e+003 1000 Sediment 19.4 1.3e+004 0 Persistence Time: 2.99e+003 hr
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