Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-Methyl-3-(1-pyrrolidinyl)-1-[4-(trifluoromethyl)phenyl]-1-propanone
C[C@H](CN1CCCC1)C(=O)c2ccc(cc2)C(F)(F)F
InChI=1S/C15H18F3NO/c1-11(10-19-8-2-3-9-19)14(20)12-4-6-13(7-5-12)15(16,17)18/h4-7,11H,2-3,8-10H2,1H3/t11-/m1/s1
RYZCWZZJFAKYHX-LLVKDONJSA-N
CSID:171991, http://www.chemspider.com/Chemical-Structure.171991.html (accessed 23:58, Apr 26, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.20 (Adapted Stein & Brown method) Melting Pt (deg C): 98.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000152 (Modified Grain method) Subcooled liquid VP: 0.000779 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): 123 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 102.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.639E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -5.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1071 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7784 (months ) Biowin4 (Primary Survey Model) : 2.8515 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0593 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7119 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): 0.104 Pa (0.000779 mm Hg) Log Koa (Koawin est ): 9.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.89E-005 Octanol/air (Koa) model: 0.000433 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00104 Mackay model : 0.00231 Octanol/air (Koa) model: 0.0334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.9495 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.471 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00167 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9739 Log Koc: 3.989 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 = 1.248 (BCF = 17.71) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 5.79E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.708E+004 hours (711.7 days) Half-Life from Model Lake : 1.865E+005 hours (7770 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.0908 4.94 1000 Water 12.5 1.44e+003 1000 Soil 86 2.88e+003 1000 Sediment 1.45 1.3e+004 0 Persistence Time: 1.89e+003 hr
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