Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-[3-(Trifluoromethyl)phenyl]piperazine
c1cc(cc(c1)C(F)(F)F)[C@@H]2CNCCN2
InChI=1S/C11H13F3N2/c12-11(13,14)9-3-1-2-8(6-9)10-7-15-4-5-16-10/h1-3,6,10,15-16H,4-5,7H2/t10-/m0/s1
YFYVJMADMDQPCS-JTQLQIEISA-N
CSID:1249409, http://www.chemspider.com/Chemical-Structure.1249409.html (accessed 06:23, Jun 1, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 295.92 (Adapted Stein & Brown method) Melting Pt (deg C): 94.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000513 (Modified Grain method) Subcooled liquid VP: 0.00242 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): 9001 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25868 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.54E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.727E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -7.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4252 Biowin2 (Non-Linear Model) : 0.0239 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2263 (months ) Biowin4 (Primary Survey Model) : 3.3277 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2282 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4820 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): 0.323 Pa (0.00242 mm Hg) Log Koa (Koawin est ): 9.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.3E-006 Octanol/air (Koa) model: 0.000246 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000336 Mackay model : 0.000743 Octanol/air (Koa) model: 0.0193 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.9438 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.336 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000539 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.421E+004 Log Koc: 4.153 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 = 0.685 (BCF = 4.838) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 1.54E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.769E+005 hours (2.404E+004 days) Half-Life from Model Lake : 6.293E+006 hours (2.622E+005 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.0116 4.67 1000 Water 28.1 1.44e+003 1000 Soil 71.8 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.65e+003 hr
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