ChemSpider 2D Image | MFCD00237391 | C21H23NO4

MFCD00237391

  • Molecular FormulaC21H23NO4
  • Average mass353.412 Da
  • Monoisotopic mass353.162720 Da
  • ChemSpider ID3498614

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

144701-20-2 [RN]
Fmoc-DL-2-aminohexanoic acid
FMOC-DL-NLE-OH
MFCD00237391
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]norleucin [German] [ACD/IUPAC Name]
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]norleucine [ACD/IUPAC Name]
N-[(9H-Fluorén-9-ylméthoxy)carbonyl]norleucine [French] [ACD/IUPAC Name]
Norleucine, N-[(9H-fluoren-9-ylmethoxy)carbonyl]- [ACD/Index Name]
(R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)hexanoic acid
(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)hexanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00037537 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.6±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 89.4±3.0 kJ/mol
    Flash Point: 295.9±25.4 °C
    Index of Refraction: 1.584
    Molar Refractivity: 97.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 5.14
    ACD/LogD (pH 5.5): 2.46
    ACD/BCF (pH 5.5): 14.57
    ACD/KOC (pH 5.5): 64.98
    ACD/LogD (pH 7.4): 0.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.91
    Polar Surface Area: 76 Å2
    Polarizability: 38.8±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 292.2±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-010  (Modified Grain method)
    Subcooled liquid VP: 2.63E-008 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):  0.1919
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45708 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.397E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -11.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8946
   Biowin2 (Non-Linear Model)     :   0.8873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9595  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1176  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0018
   Biowin6 (MITI Non-Linear Model):   0.0369
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2811
 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):  3.51E-006 Pa (2.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  1.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.9786 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.691E+004
      Log Koc:  4.430 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.096E+009  hours   (3.79E+008 days)
    Half-Life from Model Lake : 9.923E+010  hours   (4.135E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       9.72e-005       7.14         1000       
   Water     15              360          1000       
   Soil      80.3            720          1000       
   Sediment  4.79            3.24e+003    0          
     Persistence Time: 819 hr

    Click to predict properties on the Chemicalize site


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