ChemSpider 2D Image | 8-(Fmoc-amino)-3,6-dioxaoctanoic acid | C21H23NO6

8-(Fmoc-amino)-3,6-dioxaoctanoic 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-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]
8-(Fmoc-amino)-3,6-dioxaoctanoic acid
Acide 1-(9H-fluorén-9-yl)-3-oxo-2,7,10-trioxa-4-azadodécan-12-oïque [French] [ACD/IUPAC Name]
MFCD01321015 [MDL number]
(2-(2-(Fmoc-amino)ethoxy)ethoxy)acetic acid
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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

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




                    

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