ChemSpider 2D Image | MFCD01321020 | C24H26N2O6

MFCD01321020

  • Molecular FormulaC24H26N2O6
  • Average mass438.473 Da
  • Monoisotopic mass438.179077 Da
  • ChemSpider ID2036914

More details:

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

1-(tert-butoxycarbonyl)-3-[(9H-fluoren-9-ylmethoxy)carbonyl]-2-imidazolidinecarboxylic acid
1,2,3-Imidazolidinetricarboxylic acid, 1-(1,1-dimethylethyl) 3-(9H-fluoren-9-ylmethyl) ester [ACD/Index Name]
1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-imidazolidincarbonsäure [German] [ACD/IUPAC Name]
1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3-{[(2-methyl-2-propanyl)oxy]carbonyl}-2-imidazolidinecarboxylic acid [ACD/IUPAC Name]
1-[(TERT-BUTOXY)CARBONYL]-3-{[(9H-FLUOREN-9-YL)METHOXY]CARBONYL}IMIDAZOLIDINE-2-CARBOXYLIC ACID
207129-12-2 [RN]
Acide 1-[(9H-fluorén-9-ylméthoxy)carbonyl]-3-{[(2-méthyl-2-propanyl)oxy]carbonyl}-2-imidazolidinecarboxylique [French] [ACD/IUPAC Name]
MFCD01321020
(R,S)-N-FMOC-N'-BOC-IMIDAZOLIDINE-2-CARBOXYLIC ACID
[207129-12-2] [RN]
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 614.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 325.7±31.5 °C
    Index of Refraction: 1.606
    Molar Refractivity: 114.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 5.12
    ACD/KOC (pH 5.5): 25.07
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.17
    Polar Surface Area: 96 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 332.2±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.47E-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):  0.2612
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5675 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6413
   Biowin2 (Non-Linear Model)     :   0.1542
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2144  (months      )
   Biowin4 (Primary Survey Model) :   3.7660  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2720
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5695
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (Koawin est  ): 14.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  236 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0245 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.510 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    :  2.466E+004
      Log Koc:  4.392 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.763E-014  L/mol-sec
  Kb Half-Life at pH 8: 1.246E+012  years  
  Kb Half-Life at pH 7: 1.246E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.075E+010  hours   (4.481E+008 days)
    Half-Life from Model Lake : 1.173E+011  hours   (4.888E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.000512        3.02         1000       
   Water     8.98            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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