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4-(N-Isobutyrylisoleucyl)-N-[3-(trifluoromethyl)phenyl]-1-piperazinecarboxamide
CCC(C)C(C(=O)N1CCN(CC1)C(=O)Nc2cccc(c2)C(F)(F)F)NC(=O)C(C)C
InChI=1S/C22H31F3N4O3/c1-5-15(4)18(27-19(30)14(2)3)20(31)28-9-11-29(12-10-28)21(32)26-17-8-6-7-16(13-17)22(23,24)25/h6-8,13-15,18H,5,9-12H2,1-4H3,(H,26,32)(H,27,30)
LADBJRAKGSMMPX-UHFFFAOYSA-N
CSID:3159789, http://www.chemspider.com/Chemical-Structure.3159789.html (accessed 17:25, May 18, 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.50 (Adapted Stein & Brown method) Melting Pt (deg C): 257.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-013 (Modified Grain method) Subcooled liquid VP: 9.1E-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): 2.039 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.32E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.718E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -17.268 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4301 Biowin2 (Non-Linear Model) : 0.0227 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5690 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3256 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3298 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9513 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): 1.21E-008 Pa (9.1E-011 mm Hg) Log Koa (Koawin est ): 20.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 247 Octanol/air (Koa) model: 9.29E+007 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 = 45.9389 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.794 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 : 4.181E+004 Log Koc: 4.621 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 = 1.845 (BCF = 69.98) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 1.32E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.477E+015 hours (3.949E+014 days) Half-Life from Model Lake : 1.034E+017 hours (4.308E+015 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 4.26e-009 5.59 1000 Water 5.35 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 0.343 3.89e+004 0 Persistence Time: 7.25e+003 hr
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