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(3R)-3-{[3-(Trifluoromethyl)phenyl]amino}pyrrolidinium
FC(F)(F)c1cc(ccc1)N[C@@H]2CC[NH2+]C2
InChI=1S/C11H13F3N2/c12-11(13,14)8-2-1-3-9(6-8)16-10-4-5-15-7-10/h1-3,6,10,15-16H,4-5,7H2/p+1/t10-/m1/s1
DMVUUNJOQCZRGM-SNVBAGLBSA-O
CSID:5489150, http://www.chemspider.com/Chemical-Structure.5489150.html (accessed 23:36, May 3, 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) = 2.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 283.14 (Adapted Stein & Brown method) Melting Pt (deg C): 76.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00153 (Modified Grain method) Subcooled liquid VP: 0.00476 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): 2882 log Kow used: 2.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3564.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.38E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.608E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.38 (KowWin est) Log Kaw used: -6.584 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.964 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0376 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0669 (months ) Biowin4 (Primary Survey Model) : 3.1761 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0594 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0332 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): 0.635 Pa (0.00476 mm Hg) Log Koa (Koawin est ): 8.964 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.73E-006 Octanol/air (Koa) model: 0.000226 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000171 Mackay model : 0.000378 Octanol/air (Koa) model: 0.0178 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.5045 E-12 cm3/molecule-sec Half-Life = 0.278 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.333 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3096 Log Koc: 3.491 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 = 1.131 (BCF = 13.51) log Kow used: 2.38 (estimated) Volatilization from Water: Henry LC: 6.38E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.392E+005 hours (5802 days) Half-Life from Model Lake : 1.519E+006 hours (6.33E+004 days) Removal In Wastewater Treatment: Total removal: 2.80 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.70 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 0.033 6.67 1000 Water 17.2 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 0.118 1.3e+004 0 Persistence Time: 2.04e+003 hr
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