Try beta.chemspider
2-(4-sec-Butylphenoxy)-N-[2-(1-pyrrolidinyl)-5-(trifluoromethyl)phenyl]acetamide
CCC(C)c1ccc(cc1)OCC(=O)Nc2cc(ccc2N3CCCC3)C(F)(F)F
InChI=1S/C23H27F3N2O2/c1-3-16(2)17-6-9-19(10-7-17)30-15-22(29)27-20-14-18(23(24,25)26)8-11-21(20)28-12-4-5-13-28/h6-11,14,16H,3-5,12-13,15H2,1-2H3,(H,27,29)
CUEUJGKJWSYXAB-UHFFFAOYSA-N
CSID:12783527, http://www.chemspider.com/Chemical-Structure.12783527.html (accessed 17:48, May 23, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.41 (Adapted Stein & Brown method) Melting Pt (deg C): 218.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.15E-010 (Modified Grain method) Subcooled liquid VP: 1.33E-008 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): 0.003659 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0027373 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.739E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -8.669 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2184 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3150 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8927 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0233 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9652 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): 1.77E-006 Pa (1.33E-008 mm Hg) Log Koa (Koawin est ): 15.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.69 Octanol/air (Koa) model: 706 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.9142 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.977 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.414E+005 Log Koc: 5.733 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 = 4.525 (BCF = 3.351e+004) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 5.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.291E+007 hours (9.546E+005 days) Half-Life from Model Lake : 2.499E+008 hours (1.041E+007 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.00357 3.96 1000 Water 0.745 4.32e+003 1000 Soil 51.4 8.64e+003 1000 Sediment 47.8 3.89e+004 0 Persistence Time: 1.34e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight