ChemSpider 2D Image | (2S)-2-Ammonio-4,4,4-trifluoro-3-(trifluoromethyl)butanoate | C5H5F6NO2

(2S)-2-Ammonio-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

  • Molecular FormulaC5H5F6NO2
  • Average mass225.089 Da
  • Monoisotopic mass225.022446 Da
  • ChemSpider ID5497842

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S)-2-Ammonio-4,4,4-trifluor-3-(trifluormethyl)butanoat [German] [ACD/IUPAC Name]
(2S)-2-Ammonio-4,4,4-trifluoro-3-(trifluoromethyl)butanoate [ACD/IUPAC Name]
(2S)-2-Ammonio-4,4,4-trifluoro-3-(trifluorométhyl)butanoate [French] [ACD/IUPAC Name]
1-Propanaminium, 1-carboxy-3,3,3-trifluoro-2-(trifluoromethyl)-, inner salt, (1S)- [ACD/Index Name]
hexafluorovaline

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point: 165.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 44.4±6.0 kJ/mol
Flash Point: 54.1±27.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.83
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 68 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-005 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):  3217
       log Kow used: -1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  619.23 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 :   1.63E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.997E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -5.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1739
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0649  (months      )
   Biowin4 (Primary Survey Model) :   3.4030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2599
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8684
 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):  0.00336 Pa (2.52E-005 mm Hg)
  Log Koa (Koawin est  ): 3.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000893 
       Octanol/air (Koa) model:  2.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0312 
       Mackay model           :  0.0667 
       Octanol/air (Koa) model:  1.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.1758 E-12 cm3/molecule-sec
      Half-Life =     0.623 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.473 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  84.27
      Log Koc:  1.926 

 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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5390  hours   (224.6 days)
    Half-Life from Model Lake : 5.893E+004  hours   (2455 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.665           14.9         1000       
   Water     54.9            1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 773 hr

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