ChemSpider 2D Image | MFCD11226795 | C24H26N2O6

MFCD11226795

  • Molecular FormulaC24H26N2O6
  • Average mass438.473 Da
  • Monoisotopic mass438.179077 Da
  • ChemSpider ID4645811

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S)-3-{N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-alanyl}-2,2-dimethyl-1,3-oxazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
(4S)-3-{N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-alanyl}-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid [ACD/IUPAC Name]
4-Oxazolidinecarboxylic acid, 3-[(2S)-2-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-1-oxopropyl]-2,2-dimethyl-, (4S)- [ACD/Index Name]
Acide (4S)-3-{N-[(9H-fluorén-9-ylméthoxy)carbonyl]-L-alanyl}-2,2-diméthyl-1,3-oxazolidine-4-carboxylique [French] [ACD/IUPAC Name]
Fmoc-Ala-Ser(psiMe,Mepro)-OH
MFCD11226795
(4S)?-3-?[(2S)?-?2-?[[(9H-?fluoren-?9-?ylmethoxy)?carbonyl]?amino]?-?1-?oxopropyl]?-?2,?2-?dimethyl-4-?Oxazolidinecarboxyli?c acid
(4S)-3-[(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
(4S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
(4S)-3-[(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoyl]-2,2-dimethyl-1,3-oxazolidine-4-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 682.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 366.5±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 1.31
ACD/KOC (pH 5.5): 9.45
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 105 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 339.3±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.1E-013  (Modified Grain method)
    Subcooled liquid VP: 7.58E-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):  0.2429
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64.191 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.988E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -14.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4246
   Biowin2 (Non-Linear Model)     :   0.0308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1982  (months      )
   Biowin4 (Primary Survey Model) :   3.7680  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1708
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4404
 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):  1.01E-008 Pa (7.58E-011 mm Hg)
  Log Koa (Koawin est  ): 17.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  297 
       Octanol/air (Koa) model:  4.59E+004 
   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 =  63.6566 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.016 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    :  3041
      Log Koc:  3.483 

 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: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.65E+012  hours   (2.354E+011 days)
    Half-Life from Model Lake : 6.163E+013  hours   (2.568E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       2.22e-005       4.03         1000       
   Water     9.86            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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