ChemSpider 2D Image | Methyl 3-amino-4,4,4-trifluorobutyrate | C5H8F3NO2

Methyl 3-amino-4,4,4-trifluorobutyrate

  • Molecular FormulaC5H8F3NO2
  • Average mass171.118 Da
  • Monoisotopic mass171.050720 Da
  • ChemSpider ID9031229

More details:

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

3-Amino-4,4,4-trifluorobutanoate de méthyle [French] [ACD/IUPAC Name]
748746-28-3 [RN]
Butanoic acid, 3-amino-4,4,4-trifluoro-, methyl ester [ACD/Index Name]
Methyl 3-amino-4,4,4-trifluorobutanoate [ACD/IUPAC Name]
Methyl 3-amino-4,4,4-trifluorobutyrate
Methyl-3-amino-4,4,4-trifluorbutanoat [German] [ACD/IUPAC Name]
MFCD09265033 [MDL number]
methyl 3-amino-4,4,4-trifluoro-butanoate
Methyl 3-amino-4,4,4-trifluorobutyrate|Methyl 3-amino-4,4,4-trifluorobutanoate
methyl-3-amino-4,4,4-trifluorobutyrate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

666289_ALDRICH [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 164.2±40.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 53.1±27.3 °C
Index of Refraction: 1.375
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.53
ACD/KOC (pH 5.5): 46.96
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.55
ACD/KOC (pH 7.4): 47.56
Polar Surface Area: 52 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 26.3±3.0 dyne/cm
Molar Volume: 135.0±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) =  0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  133.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.49  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.964e+005
       log Kow used: 0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2925e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.822E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.23  (KowWin est)
  Log Kaw used:  -4.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4737
   Biowin2 (Non-Linear Model)     :   0.5246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5987  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6314
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9658
 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):  1.05E+003 Pa (7.84 mm Hg)
  Log Koa (Koawin est  ): 5.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87E-009 
       Octanol/air (Koa) model:  4.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-007 
       Mackay model           :  2.3E-007 
       Octanol/air (Koa) model:  3.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1493 E-12 cm3/molecule-sec
      Half-Life =     4.976 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.717 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.63
      Log Koc:  1.783 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3065  hours   (127.7 days)
    Half-Life from Model Lake : 3.354E+004  hours   (1398 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.94            119          1000       
   Water     49              900          1000       
   Soil      48.9            1.8e+003     1000       
   Sediment  0.0957          8.1e+003     0          
     Persistence Time: 733 hr

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