ChemSpider 2D Image | (2R,4R)-2-Ammonio-5,5,5-trifluoro-4-methylpentanoate | C6H10F3NO2

(2R,4R)-2-Ammonio-5,5,5-trifluoro-4-methylpentanoate

  • Molecular FormulaC6H10F3NO2
  • Average mass185.144 Da
  • Monoisotopic mass185.066360 Da
  • ChemSpider ID5360809
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,4R)-2-Ammonio-5,5,5-trifluor-4-methylpentanoat [German] [ACD/IUPAC Name]
(2R,4R)-2-Ammonio-5,5,5-trifluoro-4-methylpentanoate [ACD/IUPAC Name]
(2R,4R)-2-Ammonio-5,5,5-trifluoro-4-méthylpentanoate [French] [ACD/IUPAC Name]
1-Butanaminium, 1-carboxy-4,4,4-trifluoro-3-methyl-, inner salt, (1R,3R)- [ACD/Index Name]
372-22-5 [RN]
5,5,5-TRIFLUORO-DL-LEUCINE

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

ZINC01580836 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 217.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization: 50.0±6.0 kJ/mol
Flash Point: 85.3±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: 1.00
ACD/LogD (pH 5.5): -1.65
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.66
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) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-008  (Modified Grain method)
    Subcooled liquid VP: 8.36E-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):  4457
       log Kow used: -1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2367.9 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]:  1.093E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -5.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.779
      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)    :   0.3764
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8149
 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):  0.00111 Pa (8.36E-006 mm Hg)
  Log Koa (Koawin est  ): 4.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00269 
       Octanol/air (Koa) model:  1.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0886 
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  1.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.9135 E-12 cm3/molecule-sec
      Half-Life =     0.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.786 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.56
      Log Koc:  1.539 

 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: -1.17 (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       0.313           13.6         1000       
   Water     48.9            900          1000       
   Soil      50.7            1.8e+003     1000       
   Sediment  0.0938          8.1e+003     0          
     Persistence Time: 799 hr




                    

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