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2-(3-Methylbutoxy)-N-[4-(2-phenylethoxy)phenyl]benzamide
CC(C)CCOc1ccccc1C(=O)Nc2ccc(cc2)OCCc3ccccc3
InChI=1S/C26H29NO3/c1-20(2)16-18-30-25-11-7-6-10-24(25)26(28)27-22-12-14-23(15-13-22)29-19-17-21-8-4-3-5-9-21/h3-15,20H,16-19H2,1-2H3,(H,27,28)
LRULARZCRBSOLQ-UHFFFAOYSA-N
CSID:12961245, http://www.chemspider.com/Chemical-Structure.12961245.html (accessed 13:25, May 11, 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) = 6.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 560.97 (Adapted Stein & Brown method) Melting Pt (deg C): 241.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-012 (Modified Grain method) Subcooled liquid VP: 7.6E-010 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): 0.00337 log Kow used: 6.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0002219 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.42E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.499E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.95 (KowWin est) Log Kaw used: -10.236 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.186 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2122 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0841 (months ) Biowin4 (Primary Survey Model) : 3.5616 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1783 Biowin6 (MITI Non-Linear Model): 0.0508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7670 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): 1.01E-007 Pa (7.6E-010 mm Hg) Log Koa (Koawin est ): 17.186 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 29.6 Octanol/air (Koa) model: 3.77E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.7233 E-12 cm3/molecule-sec Half-Life = 0.179 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.149 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.351E+005 Log Koc: 5.131 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 = 4.653 (BCF = 4.494e+004) log Kow used: 6.95 (estimated) Volatilization from Water: Henry LC: 1.42E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.283E+008 hours (3.451E+007 days) Half-Life from Model Lake : 9.035E+009 hours (3.765E+008 days) Removal In Wastewater Treatment: Total removal: 93.82 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.04 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 0.0051 4.3 1000 Water 1.35 1.44e+003 1000 Soil 41.7 2.88e+003 1000 Sediment 57 1.3e+004 0 Persistence Time: 5.85e+003 hr
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