ChemSpider 2D Image | tert-butyl (3R)-3-({[(5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]carbonyl}amino)butanoate | C15H20F6N2O5

tert-butyl (3R)-3-({[(5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]carbonyl}amino)butanoate

  • Molecular FormulaC15H20F6N2O5
  • Average mass422.320 Da
  • Monoisotopic mass422.127655 Da
  • ChemSpider ID9822218

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-3-({[(5R)-5-(1,1,1,3,3,3-Hexafluoro-2-hydroxy-2-propanyl)-4,5-dihydro-1,2-oxazol-3-yl]carbonyl}amino)butanoate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3R)-3-({[(5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxy-2-propanyl)-4,5-dihydro-1,2-oxazol-3-yl]carbonyl}amino)butanoate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3R)-3-({[(5R)-5-(1,1,1,3,3,3-hexafluor-2-hydroxy-2-propanyl)-4,5-dihydro-1,2-oxazol-3-yl]carbonyl}amino)butanoat [German] [ACD/IUPAC Name]
Butanoic acid, 3-[[[(5R)-4,5-dihydro-5-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]-3-isoxazolyl]carbonyl]amino]-, 1,1-dimethylethyl ester, (3R)- [ACD/Index Name]
tert-butyl (3R)-3-({[(5R)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4,5-dihydro-1,2-oxazol-3-yl]carbonyl}amino)butanoate
CHEMBL378459
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL378459/
tert-butyl-(3R)-3-{[(5R)-5-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethyl-ethyl)-4,5-dihydro-isoxazole-3-carbonyl]-amino}-butanoate

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.462
Molar Refractivity: 81.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 199.05
ACD/KOC (pH 5.5): 1538.79
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 194.79
ACD/KOC (pH 7.4): 1505.82
Polar Surface Area: 97 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 32.4±7.0 dyne/cm
Molar Volume: 295.1±7.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-008 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):  2.228
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.595 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 :   2.87E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.210E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -10.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.441
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4779
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9017  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8171  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1981
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7671
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 14.441
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  67.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.8607 E-12 cm3/molecule-sec
      Half-Life =     0.720 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2776
      Log Koc:  3.443 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.428E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.417  years  
  Kb Half-Life at pH 7:      34.166  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.004 (BCF = 101)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.192E+009  hours   (1.747E+008 days)
    Half-Life from Model Lake : 4.573E+010  hours   (1.906E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       1.68e-005       17.3         1000       
   Water     4.79            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.536           3.89e+004    0          
     Persistence Time: 7.59e+003 hr

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