ChemSpider 2D Image | Boc-Dab(Fmoc)-OH | C24H28N2O6

Boc-Dab(Fmoc)-OH

  • Molecular FormulaC24H28N2O6
  • Average mass440.489 Da
  • Monoisotopic mass440.194733 Da
  • ChemSpider ID2036712

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butanoic acid [ACD/IUPAC Name]
(2S)-4-{[(9H-Fluoren-9-ylmethoxy)carbonyl]amino}-2-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)butansäure [German] [ACD/IUPAC Name]
117106-21-5 [RN]
Acide (2S)-4-{[(9H-fluorén-9-ylméthoxy)carbonyl]amino}-2-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)butanoïque [French] [ACD/IUPAC Name]
Boc-Dab(Fmoc)-OH
Butanoic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-4-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, (2S)- [ACD/Index Name]
MFCD00236845 [MDL number]
N-Boc-N'-Fmoc-L-2,4-diaminobutyric acid
Nα-Boc-Ngamma-Fmoc-L-2,4-diaminobutyric acid
(2S)-2-[(tert-butoxycarbonyl)amino]-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
More...

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

83041_FLUKA [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 670.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 359.6±31.5 °C
    Index of Refraction: 1.575
    Molar Refractivity: 117.0±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 7.48
    ACD/KOC (pH 5.5): 36.50
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.32
    Polar Surface Area: 114 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 354.1±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) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.08E-009 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):  0.1476
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.109E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  -13.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6403
   Biowin2 (Non-Linear Model)     :   0.1505
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2099  (months      )
   Biowin4 (Primary Survey Model) :   3.7631  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2817
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4828
 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):  1.44E-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 17.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  1.66E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0674 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.848 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.28E+004
      Log Koc:  4.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.857E-006  L/mol-sec
  Kb Half-Life at pH 8:    2228.240  years  
  Kb Half-Life at pH 7: 2.228E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  3E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.096E+012  hours   (1.707E+011 days)
    Half-Life from Model Lake : 4.468E+013  hours   (1.862E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              26.55  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.26  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       1.83e-006       5.7          1000       
   Water     8.59            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.12            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement