ChemSpider 2D Image | Fmoc-Gly-Gly-Gly-OH | C21H21N3O6

Fmoc-Gly-Gly-Gly-OH

  • Molecular FormulaC21H21N3O6
  • Average mass411.408 Da
  • Monoisotopic mass411.143036 Da
  • ChemSpider ID5382039

More details:

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

170941-79-4 [RN]
Fmoc-Gly-Gly-Gly-OH
Glycine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]glycylglycyl- [ACD/Index Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]glycylglycylglycin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]glycylglycylglycine [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]glycylglycylglycine [French] [ACD/IUPAC Name]
N-Fmoc-glycylglycylglycine
[170941-79-4] [RN]
[2-(2-{[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO}ACETAMIDO)ACETAMIDO]ACETIC ACID
1-(8-Methoxy-2H-chromen-3-yl)-1-ethanone
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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: 811.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 123.7±3.0 kJ/mol
    Flash Point: 444.8±34.3 °C
    Index of Refraction: 1.609
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): -0.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 134 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 61.4±3.0 dyne/cm
    Molar Volume: 303.7±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) =  0.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-016  (Modified Grain method)
    Subcooled liquid VP: 1.65E-013 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):  63.37
       log Kow used: 0.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23012 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.008E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (KowWin est)
  Log Kaw used:  -18.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1789
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4246  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1757  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1328
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8537
 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):  2.2E-011 Pa (1.65E-013 mm Hg)
  Log Koa (Koawin est  ): 19.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E+005 
       Octanol/air (Koa) model:  8.55E+006 
   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 =  40.4118 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.176 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    :  3442
      Log Koc:  3.537 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.545E-005  L/mol-sec
  Kb Half-Life at pH 8:     862.963  years  
  Kb Half-Life at pH 7:    8629.627  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.35E+017  hours   (1.813E+016 days)
    Half-Life from Model Lake : 4.746E+018  hours   (1.977E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       4.68e-007       6.35         1000       
   Water     43.9            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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