Try beta.chemspider
N-{2-[(2-Ethyl-6-methylphenyl)amino]-2-oxo-1-phenylethyl}-2-fluoro-N-isobutylbenzamide
CCc1cccc(c1NC(=O)C(c2ccccc2)N(CC(C)C)C(=O)c3ccccc3F)C
InChI=1S/C28H31FN2O2/c1-5-21-15-11-12-20(4)25(21)30-27(32)26(22-13-7-6-8-14-22)31(18-19(2)3)28(33)23-16-9-10-17-24(23)29/h6-17,19,26H,5,18H2,1-4H3,(H,30,32)
HZVJVTDUFAGSAO-UHFFFAOYSA-N
CSID:3792822, http://www.chemspider.com/Chemical-Structure.3792822.html (accessed 21:05, Apr 25, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 606.13 (Adapted Stein & Brown method) Melting Pt (deg C): 262.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.29E-013 (Modified Grain method) Subcooled liquid VP: 5.1E-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): 0.03528 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0036114 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.149E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -9.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.824 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3827 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5693 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2712 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0657 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): 6.8E-009 Pa (5.1E-011 mm Hg) Log Koa (Koawin est ): 14.824 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 441 Octanol/air (Koa) model: 164 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 = 55.0300 E-12 cm3/molecule-sec Half-Life = 0.194 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.332 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 : 1.007E+006 Log Koc: 6.003 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 = 3.490 (BCF = 3092) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 1.01E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.225E+008 hours (5.104E+006 days) Half-Life from Model Lake : 1.336E+009 hours (5.568E+007 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 4.67 1000 Water 2.74 4.32e+003 1000 Soil 63.6 8.64e+003 1000 Sediment 33.6 3.89e+004 0 Persistence Time: 7.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight