ChemSpider 2D Image | 3,3,3-Trifluoro-2-methylalanine | C4H6F3NO2

3,3,3-Trifluoro-2-methylalanine

  • Molecular FormulaC4H6F3NO2
  • Average mass157.091 Da
  • Monoisotopic mass157.035065 Da
  • ChemSpider ID4471253

More details:

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

102210-02-6 [RN]
2-Amino-3,3,3-trifluor-2-methylpropansäure [German] [ACD/IUPAC Name]
2-AMINO-3,3,3-TRIFLUORO-2-METHYLPROPANOIC ACID [ACD/IUPAC Name]
3,3,3-Trifluoro-2-methylalanine
422-23-1 [RN]
Acide 2-amino-3,3,3-trifluoro-2-méthylpropanoïque [French] [ACD/IUPAC Name]
Propanoic acid, 2-amino-3,3,3-trifluoro-2-methyl- [ACD/Index Name]
2-Amino-3,3,3-trifluoro-2-methyl-propanoic acid
2-AMINO-3,3,3-TRIFLUORO-2-METHYLPROPANOICACID
2-Amino-3,3,3-trifluoro-2-methyl-propionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4132/0176215 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 219.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 50.3±6.0 kJ/mol
    Flash Point: 86.7±27.3 °C
    Index of Refraction: 1.393
    Molar Refractivity: 26.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.80
    ACD/LogD (pH 5.5): -1.74
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.53
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 10.3±0.5 10-24cm3
    Surface Tension: 32.4±3.0 dyne/cm
    Molar Volume: 109.3±3.0 cm3

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

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.63E-008  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  3.891e+004
       log Kow used: -2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20879 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 :   1.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.991E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.12  (KowWin est)
  Log Kaw used:  -6.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1949
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5160  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5794
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7863
 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):  0.00355 Pa (2.66E-005 mm Hg)
  Log Koa (Koawin est  ): 4.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000846 
       Octanol/air (Koa) model:  2.92E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0296 
       Mackay model           :  0.0634 
       Octanol/air (Koa) model:  2.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6873 E-12 cm3/molecule-sec
      Half-Life =    15.563 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.502
      Log Koc:  0.978 

 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: -2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.704E+004  hours   (1960 days)
    Half-Life from Model Lake : 5.133E+005  hours   (2.139E+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       0.227           373          1000       
   Water     46.8            900          1000       
   Soil      52.9            1.8e+003     1000       
   Sediment  0.0898          8.1e+003     0          
     Persistence Time: 944 hr

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