Try beta.chemspider
- 1 of 1 defined stereocentres
(2R)-2-Ammonio-6,6,6-trifluorohexanoate
[O-]C(=O)[C@@H](CCCC(F)(F)F)[NH3+]
InChI=1S/C6H10F3NO2/c7-6(8,9)3-1-2-4(10)5(11)12/h4H,1-3,10H2,(H,11,12)/t4-/m1/s1
RUEWGWBXZIDRJY-SCSAIBSYSA-N
CSID:5367655, http://www.chemspider.com/Chemical-Structure.5367655.html (accessed 23:42, Jul 6, 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) = -1.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.91 (Adapted Stein & Brown method) Melting Pt (deg C): 276.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.52E-009 (Modified Grain method) Subcooled liquid VP: 5.65E-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): 3857 log Kow used: -1.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1412.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.013E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.10 (KowWin est) Log Kaw used: -5.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3655 Biowin2 (Non-Linear Model) : 0.0283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6661 (weeks-months) Biowin4 (Primary Survey Model) : 3.7351 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5255 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1123 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): 0.000753 Pa (5.65E-006 mm Hg) Log Koa (Koawin est ): 4.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00398 Octanol/air (Koa) model: 1.73E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.126 Mackay model : 0.242 Octanol/air (Koa) model: 1.39E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.0714 E-12 cm3/molecule-sec Half-Life = 0.533 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.395 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.08 Log Koc: 1.581 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 = 0.500 (BCF = 3.162) log Kow used: -1.10 (estimated) Volatilization from Water: Henry LC: 2.75E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.897E+004 hours (1207 days) Half-Life from Model Lake : 3.162E+005 hours (1.317E+004 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.32 12.8 1000 Water 49 900 1000 Soil 50.6 1.8e+003 1000 Sediment 0.0942 8.1e+003 0 Persistence Time: 789 hr
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