ChemSpider 2D Image | N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-{3-[(2-methyl-2-propanyl)oxy]-3-oxopropyl}glycine | C24H27NO6

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-{3-[(2-methyl-2-propanyl)oxy]-3-oxopropyl}glycine

  • Molecular FormulaC24H27NO6
  • Average mass425.474 Da
  • Monoisotopic mass425.183838 Da
  • ChemSpider ID8701798

More details:






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

N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-{3-[(2-methyl-2-propanyl)oxy]-3-oxopropyl}glycin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-N-{3-[(2-methyl-2-propanyl)oxy]-3-oxopropyl}glycine [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]-N-{3-[(2-méthyl-2-propanyl)oxy]-3-oxopropyl}glycine [French] [ACD/IUPAC Name]
β-Alanine, N-(carboxymethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
[174799-89-4] [RN]
{[3-(TERT-BUTOXY)-3-OXOPROPYL][(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO}ACETIC ACID
174799-89-4 [RN]
2-((((9H-fluoren-9-yl)methoxy)carbonyl)(3-(tert-butoxy)-3-oxopropyl)amino)acetic acid
2-{[3-(TERT-BUTOXY)-3-OXOPROPYL]({[(9H-FLUOREN-9-YL)METHOXY]CARBONYL})AMINO}ACETIC ACID
b-Alanine, N-(carboxymethyl)-N-[(9H-fluoren-9-ylmethoxy)carbonyl]-,1-(1,1-dimethylethyl) ester (9CI)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 597.5±43.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.6±3.0 kJ/mol
    Flash Point: 315.2±28.2 °C
    Index of Refraction: 1.576
    Molar Refractivity: 113.6±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.48
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 85.77
    ACD/KOC (pH 5.5): 280.10
    ACD/LogD (pH 7.4): 1.71
    ACD/BCF (pH 7.4): 1.83
    ACD/KOC (pH 7.4): 5.97
    Polar Surface Area: 93 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 343.4±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) =  4.33
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  529.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  224.62  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.46E-011  (Modified Grain method)
        Subcooled liquid VP: 4.77E-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):  0.08199
           log Kow used: 4.33 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.28417 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.31E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.363E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.33  (KowWin est)
      Log Kaw used:  -13.588  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.918
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7421
       Biowin2 (Non-Linear Model)     :   0.8253
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4300  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.8201  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2502
       Biowin6 (MITI Non-Linear Model):   0.0863
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1191
     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):  6.36E-007 Pa (4.77E-009 mm Hg)
      Log Koa (Koawin est  ): 17.918
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.72 
           Octanol/air (Koa) model:  2.03E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.994 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.1419 E-12 cm3/molecule-sec
          Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.873 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.207E+004
          Log Koc:  4.082 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  2.221E-002  L/mol-sec
      Kb Half-Life at pH 8:       0.989  years  
      Kb Half-Life at pH 7:       9.890  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 4.33 (estimated)
    
     Volatilization from Water:
        Henry LC:  6.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.914E+012  hours   (7.975E+010 days)
        Half-Life from Model Lake : 2.088E+013  hours   (8.7E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:              46.89  percent
        Total biodegradation:        0.45  percent
        Total sludge adsorption:    46.44  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       1.23e-006       7.74         1000       
       Water     10.4            900          1000       
       Soil      84.3            1.8e+003     1000       
       Sediment  5.28            8.1e+003     0          
         Persistence Time: 1.94e+003 hr
    
    
    
    
                        

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