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N,N-Dicyclohexyl-2-(3-methylphenoxy)acetamide
Cc1cccc(c1)OCC(=O)N(C2CCCCC2)C3CCCCC3
InChI=1S/C21H31NO2/c1-17-9-8-14-20(15-17)24-16-21(23)22(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h8-9,14-15,18-19H,2-7,10-13,16H2,1H3
YXBSCBUNVWKUEE-UHFFFAOYSA-N
CSID:779976, http://www.chemspider.com/Chemical-Structure.779976.html (accessed 10:08, May 13, 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) = 5.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.66 (Adapted Stein & Brown method) Melting Pt (deg C): 167.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-008 (Modified Grain method) Subcooled liquid VP: 9.39E-007 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): 0.08421 log Kow used: 5.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0957 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.627E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.84 (KowWin est) Log Kaw used: -6.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9874 Biowin2 (Non-Linear Model) : 0.9791 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2839 (weeks-months) Biowin4 (Primary Survey Model) : 3.5864 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3997 Biowin6 (MITI Non-Linear Model): 0.1894 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4025 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): 0.000125 Pa (9.39E-007 mm Hg) Log Koa (Koawin est ): 12.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.024 Octanol/air (Koa) model: 0.69 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.464 Mackay model : 0.657 Octanol/air (Koa) model: 0.982 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.7451 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.128 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.561 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5834 Log Koc: 3.766 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 = 3.799 (BCF = 6296) log Kow used: 5.84 (estimated) Volatilization from Water: Henry LC: 6.02E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.765E+005 hours (7356 days) Half-Life from Model Lake : 1.926E+006 hours (8.025E+004 days) Removal In Wastewater Treatment: Total removal: 91.33 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.57 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 0.024 2.26 1000 Water 4.39 900 1000 Soil 44.6 1.8e+003 1000 Sediment 51 8.1e+003 0 Persistence Time: 2.64e+003 hr
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