- 2 of 2 defined stereocentres
(2S)-N-{(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethyl}-2-(4-fluoro-2-methylphenyl)-N-methyl-1-piperazinecarboxamide
Cc1cc(ccc1[C@H]2CNCCN2C(=O)N(C)[C@H](C)c3cc(cc(c3)C(F)(F)F)C(F)(F)F)F
InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1
SBBYBXSFWOLDDG-JLTOFOAXSA-N
CSID:8008111, http://www.chemspider.com/Chemical-Structure.8008111.html (accessed 18:45, Mar 28, 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) = 5.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.30 (Adapted Stein & Brown method) Melting Pt (deg C): 194.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-009 (Modified Grain method) Subcooled liquid VP: 2.57E-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): 0.01325 log Kow used: 5.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016838 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Neutral Organics Ureas(substituted) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.44E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.074E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.61 (KowWin est) Log Kaw used: -10.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.023 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1288 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.6298 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5781 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4637 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3840 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): 3.43E-005 Pa (2.57E-007 mm Hg) Log Koa (Koawin est ): 16.023 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0875 Octanol/air (Koa) model: 2.59E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.76 Mackay model : 0.875 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 52.4554 E-12 cm3/molecule-sec Half-Life = 0.204 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.447 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.817 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.004E+007 Log Koc: 7.302 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 = 3.617 (BCF = 4136) log Kow used: 5.61 (estimated) Volatilization from Water: Henry LC: 9.44E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.375E+009 hours (5.729E+007 days) Half-Life from Model Lake : 1.5E+010 hours (6.25E+008 days) Removal In Wastewater Treatment: Total removal: 89.52 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.77 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 6.09e-006 4.89 1000 Water 1.77 4.32e+003 1000 Soil 68.3 8.64e+003 1000 Sediment 30 3.89e+004 0 Persistence Time: 1.15e+004 hr
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