ChemSpider 2D Image | MFCD04112684 | C21H21NO5

MFCD04112684

  • Molecular FormulaC21H21NO5
  • Average mass367.395 Da
  • Monoisotopic mass367.141968 Da
  • ChemSpider ID2036912

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,4R)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-hydroxy-2-piperidincarbonsäure [German] [ACD/IUPAC Name]
(2S,4R)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-hydroxy-2-piperidinecarboxylic acid [ACD/IUPAC Name]
(2S,4R)-Fmoc-4-hydroxypiperidine-2-carboxylic acid
1,2-Piperidinedicarboxylic acid, 4-hydroxy-, 1-(9H-fluoren-9-ylmethyl) ester, (2S,4R)- [ACD/Index Name]
653589-37-8 [RN]
917099-02-6 [RN]
Acide (2S,4R)-1-[(9H-fluorén-9-ylméthoxy)carbonyl]-4-hydroxy-2-pipéridinecarboxylique [French] [ACD/IUPAC Name]
Fmoc-(2S,4R)-4-hydroxypiperidine-2-carboxylic acid
MFCD04112684
rel-1-(9H-Fluoren-9-ylmethyl) (2R,4S)-4-hydroxy-1,2-piperidinedicarboxylate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 606.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.8±3.0 kJ/mol
    Flash Point: 320.8±31.5 °C
    Index of Refraction: 1.642
    Molar Refractivity: 97.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 1.12
    ACD/BCF (pH 5.5): 1.57
    ACD/KOC (pH 5.5): 15.04
    ACD/LogD (pH 7.4): -0.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 64.1±3.0 dyne/cm
    Molar Volume: 268.7±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-014  (Modified Grain method)
    Subcooled liquid VP: 1.02E-011 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):  4.759
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.166E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -15.881  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9383
   Biowin2 (Non-Linear Model)     :   0.7575
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7903  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1074
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0557
 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):  1.36E-009 Pa (1.02E-011 mm Hg)
  Log Koa (Koawin est  ): 18.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+003 
       Octanol/air (Koa) model:  9.14E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6912 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.391 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1054
      Log Koc:  3.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.737E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.264E+016  years  
  Kb Half-Life at pH 7: 1.264E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.485E+014  hours   (1.452E+013 days)
    Half-Life from Model Lake : 3.802E+015  hours   (1.584E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       7.69e-006       4.78         1000       
   Water     17.8            360          1000       
   Soil      82              720          1000       
   Sediment  0.17            3.24e+003    0          
     Persistence Time: 763 hr

    Click to predict properties on the Chemicalize site


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