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2-{[(4-Chloro-3,5-dimethylphenoxy)acetyl]amino}-N-cyclohexylbenzamide
Cc1cc(cc(c1Cl)C)OCC(=O)Nc2ccccc2C(=O)NC3CCCCC3
InChI=1S/C23H27ClN2O3/c1-15-12-18(13-16(2)22(15)24)29-14-21(27)26-20-11-7-6-10-19(20)23(28)25-17-8-4-3-5-9-17/h6-7,10-13,17H,3-5,8-9,14H2,1-2H3,(H,25,28)(H,26,27)
VAOTVRRPISLMRC-UHFFFAOYSA-N
CSID:1045400, http://www.chemspider.com/Chemical-Structure.1045400.html (accessed 00:45, Jul 9, 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) = 6.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.66 (Adapted Stein & Brown method) Melting Pt (deg C): 271.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-014 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 0.005002 log Kow used: 6.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.21555 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.111E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.67 (KowWin est) Log Kaw used: -10.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0291 Biowin2 (Non-Linear Model) : 0.9799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7594 (months ) Biowin4 (Primary Survey Model) : 3.4347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2251 Biowin6 (MITI Non-Linear Model): 0.0228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3747 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): 1.97E-009 Pa (1.48E-011 mm Hg) Log Koa (Koawin est ): 17.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+003 Octanol/air (Koa) model: 6.32E+004 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 = 83.2524 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.542 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 : 6023 Log Koc: 3.780 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 = 4.434 (BCF = 2.717e+004) log Kow used: 6.67 (estimated) Volatilization from Water: Henry LC: 4.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.686E+009 hours (1.119E+008 days) Half-Life from Model Lake : 2.93E+010 hours (1.221E+009 days) Removal In Wastewater Treatment: Total removal: 93.63 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.85 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 0.0222 3.08 1000 Water 1.68 1.44e+003 1000 Soil 35.3 2.88e+003 1000 Sediment 63 1.3e+004 0 Persistence Time: 4.8e+003 hr
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