Found 658 results

Search term: DATA_SOURCE in ('PurePEG')

ChemSpider 2D Image | [2-[2-(Fmoc-amino)ethoxy]ethoxy]acetic acid | C21H23NO6

[2-[2-(Fmoc-amino)ethoxy]ethoxy]acetic acid

  • Molecular FormulaC21H23NO6
  • Average mass385.410 Da
  • Monoisotopic mass385.152527 Da
  • ChemSpider ID2036859

More details:






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

[2-(2-{[(9H-FLUOREN-9-YLMETHOXY)CARBONYL]AMINO}ETHOXY)ETHOXY]ACETIC ACID
[2-[2-(Fmoc-amino)ethoxy]ethoxy]acetic acid
{2-[2-(9H-Fluoren-9-ylmethoxycarbonylamino)-ethoxy]-ethoxy}-acetic acid
{2-[2-(Fmoc-amino)ethoxy]ethoxy}acetic acid
1-(9H-Fluoren-9-yl)-3-oxo-2,7,10-trioxa-4-azadodecan-12-oic acid [ACD/IUPAC Name]
1-(9H-Fluoren-9-yl)-3-oxo-2,7,10-trioxa-4-azadodecan-12-säure [German] [ACD/IUPAC Name]
166108-71-0 [RN]
2,7,10-Trioxa-4-azadodecan-12-oic acid, 1-(9H-fluoren-9-yl)-3-oxo- [ACD/Index Name]
2-{2-[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)ethoxy]ethoxy}acetic acid
Acide 1-(9H-fluorén-9-yl)-3-oxo-2,7,10-trioxa-4-azadodécan-12-oïque [French] [ACD/IUPAC Name]
More...

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

95003_FLUKA [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 631.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 335.6±28.7 °C
    Index of Refraction: 1.580
    Molar Refractivity: 101.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 1.18
    ACD/BCF (pH 5.5): 1.46
    ACD/KOC (pH 5.5): 11.56
    ACD/LogD (pH 7.4): -0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 94 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 304.6±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) =  1.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  531.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  227.46  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.86E-011  (Modified Grain method)
        Subcooled liquid VP: 4.26E-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):  14.84
           log Kow used: 1.98 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  105.34 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.33E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  9.774E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.98  (KowWin est)
      Log Kaw used:  -15.866  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  17.846
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.0762
       Biowin2 (Non-Linear Model)     :   0.0008
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5731  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7829  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0586
       Biowin6 (MITI Non-Linear Model):   0.0304
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1805
     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):  5.68E-007 Pa (4.26E-009 mm Hg)
      Log Koa (Koawin est  ): 17.846
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.28 
           Octanol/air (Koa) model:  1.72E+005 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.995 
           Mackay model           :  0.998 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  68.2279 E-12 cm3/molecule-sec
          Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.881 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    :  288.6
          Log Koc:  2.460 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.757E-005  L/mol-sec
      Kb Half-Life at pH 8:    1250.236  years  
      Kb Half-Life at pH 7: 1.250E+004  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 1.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.452E+014  hours   (1.438E+013 days)
        Half-Life from Model Lake : 3.766E+015  hours   (1.569E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.23  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.13  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       1.01e-008       3.76         1000       
       Water     23.4            900          1000       
       Soil      76.5            1.8e+003     1000       
       Sediment  0.0882          8.1e+003     0          
         Persistence Time: 1.41e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement