ChemSpider 2D Image | Pentafluorophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninate | C14H14F5NO4

Pentafluorophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninate

  • Molecular FormulaC14H14F5NO4
  • Average mass355.257 Da
  • Monoisotopic mass355.084290 Da
  • ChemSpider ID4954725

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-, 2,3,4,5,6-pentafluorophenyl ester [ACD/Index Name]
N-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-alaninate de pentafluorophényle [French] [ACD/IUPAC Name]
Pentafluorophenyl N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninate [ACD/IUPAC Name]
Pentafluorphenyl-N-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-alaninat [German] [ACD/IUPAC Name]
2,3,4,5,6-PENTAFLUOROPHENYL (2S)-2-[(TERT-BUTOXYCARBONYL)AMINO]PROPANOATE
50903-48-5 [RN]
Boc-alanine pentafluorophenyl ester
Boc-ala-opfp
L-Alanine, N-((1,1-dimethylethoxy)carbonyl)-, pentafluorophenyl ester
N-((1,1-Dimethylethoxy)carbonyl)-L-alanine pentafluorophenyl ester
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 381.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.2±27.9 °C
Index of Refraction: 1.456
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.83
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.50
ACD/KOC (pH 5.5): 1434.82
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.45
ACD/KOC (pH 7.4): 1434.43
Polar Surface Area: 65 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 259.9±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000943  (Modified Grain method)
    Subcooled liquid VP: 0.00204 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):  2.774
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  326.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.589E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -6.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -3.4017
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.2608  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.6716  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0610
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1896
 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):  0.272 Pa (0.00204 mm Hg)
  Log Koa (Koawin est  ): 10.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  0.00443 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000398 
       Mackay model           :  0.000882 
       Octanol/air (Koa) model:  0.261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2003 E-12 cm3/molecule-sec
      Half-Life =     1.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00064 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8569
      Log Koc:  3.933 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.975E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.018  days   
  Kb Half-Life at pH 7:      20.183  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.291 (BCF = 195.4)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.071E+005  hours   (4464 days)
    Half-Life from Model Lake : 1.169E+006  hours   (4.871E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0161          31.3         1000       
   Water     4.36            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  1.36            3.89e+004    0          
     Persistence Time: 7.58e+003 hr

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