ChemSpider 2D Image | Delta-(L-Alpha-Aminoadipoyl)-L-Cysteinyl-L-3,3,3,3',3',3'-Hexafluorovaline | C14H19F6N3O6S

δ-(L-α-Aminoadipoyl)-L-Cysteinyl-L-3,3,3,3',3',3'-Hexafluorovaline

  • Molecular FormulaC14H19F6N3O6S
  • Average mass471.373 Da
  • Monoisotopic mass471.089874 Da
  • ChemSpider ID4450691
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

L-Valine, N-[(5S)-5-amino-5-carboxy-1-oxopentyl]-L-cysteinyl-4,4,4,4',4',4'-hexafluoro- [ACD/Index Name]
N-[(5S)-5-Amino-5-carboxypentanoyl]-L-cysteinyl-4,4,4,4',4',4'-hexafluor-L-valin [German] [ACD/IUPAC Name]
N-[(5S)-5-Amino-5-carboxypentanoyl]-L-cysteinyl-4,4,4,4',4',4'-hexafluoro-L-valine [ACD/IUPAC Name]
N-[(5S)-5-Amino-5-carboxypentanoyl]-L-cystéinyl-4,4,4,4',4',4'-hexafluoro-L-valine [French] [ACD/IUPAC Name]
δ-(L-α-Aminoadipoyl)-L-Cysteinyl-L-3,3,3,3',3',3'-Hexafluorovaline
HFV
δ-(L-α-AMINOADIPOYL)-L-CYSTEINYL-L-3,3,3,3',3',3' -HEXAFLUOROVALINE

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

Density: 1.5±0.1 g/cm3
Boiling Point: 670.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.4 mmHg at 25°C
Enthalpy of Vaporization: 107.4±6.0 kJ/mol
Flash Point: 359.5±31.5 °C
Index of Refraction: 1.484
Molar Refractivity: 89.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 3.77
ACD/LogD (pH 5.5): -1.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 198 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 312.8±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) =  -2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.2E-016  (Modified Grain method)
    Subcooled liquid VP: 2.05E-012 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):  103.4
       log Kow used: -2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3063.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Thiols(mercaptans)-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.38E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.319E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.76  (KowWin est)
  Log Kaw used:  -18.416  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.656
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2018
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7768  (months      )
   Biowin4 (Primary Survey Model) :   3.8441  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0579
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3083
 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):  2.73E-010 Pa (2.05E-012 mm Hg)
  Log Koa (Koawin est  ): 15.656
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+004 
       Octanol/air (Koa) model:  1.11E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.0382 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.16E+004
      Log Koc:  4.064 

 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: -2.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.38E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.355E+017  hours   (5.647E+015 days)
    Half-Life from Model Lake : 1.478E+018  hours   (6.16E+016 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       1.31e-007       2.57         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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