- 1 of 1 defined stereocentres
1-[(2S)-2-(1-Pyrrolidinylmethyl)-1-piperidinyl]-2-[4-(trifluoromethyl)phenyl]ethanone
C1CCN([C@@H](C1)CN2CCCC2)C(=O)CC3=CC=C(C=C3)C(F)(F)F
InChI=1S/C19H25F3N2O/c20-19(21,22)16-8-6-15(7-9-16)13-18(25)24-12-2-1-5-17(24)14-23-10-3-4-11-23/h6-9,17H,1-5,10-14H2/t17-/m0/s1
RFTWMVGLYKJUCZ-KRWDZBQOSA-N
CSID:8040915, http://www.chemspider.com/Chemical-Structure.8040915.html (accessed 02:05, Apr 20, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 410.01 (Adapted Stein & Brown method) Melting Pt (deg C): 157.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.07E-007 (Modified Grain method) Subcooled liquid VP: 4.74E-006 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): 2.065 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.342 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.675E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -9.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.127 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1180 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5191 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9109 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0515 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2048 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): 0.000632 Pa (4.74E-006 mm Hg) Log Koa (Koawin est ): 13.127 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00475 Octanol/air (Koa) model: 3.29 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.146 Mackay model : 0.275 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 48.8256 E-12 cm3/molecule-sec Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.629 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.211 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.431E+005 Log Koc: 5.535 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 = 2.411 (BCF = 257.6) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 2E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.511E+007 hours (2.296E+006 days) Half-Life from Model Lake : 6.012E+008 hours (2.505E+007 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 4.05e-005 5.26 1000 Water 4.01 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.91 3.89e+004 0 Persistence Time: 8.14e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight