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2-{[(4-Chlorophenoxy)acetyl]amino}-N-cyclohexylbenzamide
c1ccc(c(c1)C(=O)NC2CCCCC2)NC(=O)COc3ccc(cc3)Cl
InChI=1S/C21H23ClN2O3/c22-15-10-12-17(13-11-15)27-14-20(25)24-19-9-5-4-8-18(19)21(26)23-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14H2,(H,23,26)(H,24,25)
URDOKNUQVWDQIA-UHFFFAOYSA-N
CSID:1031770, http://www.chemspider.com/Chemical-Structure.1031770.html (accessed 17:37, 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) = 5.57 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): 0.06423 log Kow used: 5.57 (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]: 1.244E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.57 (KowWin est) Log Kaw used: -10.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.397 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 ): 16.397 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 376 Octanol/air (Koa) model: 6.12E+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 = 46.4692 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.762 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 : 2204 Log Koc: 3.343 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 = 3.591 (BCF = 3901) log Kow used: 5.57 (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: 89.10 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.35 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 0.0201 5.52 1000 Water 4.08 1.44e+003 1000 Soil 56 2.88e+003 1000 Sediment 39.9 1.3e+004 0 Persistence Time: 3.97e+003 hr
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