ChemSpider 2D Image | 2-Methyl-2-propanyl [(5S)-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-oxohexyl]carbamate | C26H32N2O5

2-Methyl-2-propanyl [(5S)-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-oxohexyl]carbamate

  • Molecular FormulaC26H32N2O5
  • Average mass452.543 Da
  • Monoisotopic mass452.231110 Da
  • ChemSpider ID8202447
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(5S)-5-{[(9H-Fluorén-9-ylméthoxy)carbonyl]amino}-6-oxohexyl]carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl [(5S)-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-oxohexyl]carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-[(5S)-5-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-oxohexyl]carbamat [German] [ACD/IUPAC Name]
(9H-fluoren-9-yl)methyl N-[(2S)-6-{[(tert-butoxy)carbonyl]amino}-1-oxohexan-2-yl]carbamate
(S)-(9H-Fluoren-9-yl)methyl tert-butyl (6-oxohexane-1,5-diyl)dicarbamate
146803-44-3 [RN]
Carbamic acid,[(1S)-5-[[(1,1-dimethylethoxy)carbonyl]amino]-1-formylpentyl]-,9H-fluoren-9-ylmethyl ester
Fmoc-Lys(Boc)-Wang resin
MFCD01318545 [MDL number]
tert-butyl N-[(5S)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxohexyl]carbamate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 638.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 339.9±31.5 °C
Index of Refraction: 1.554
Molar Refractivity: 124.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.09
ACD/LogD (pH 5.5): 4.82
ACD/BCF (pH 5.5): 2713.70
ACD/KOC (pH 5.5): 9984.77
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2712.47
ACD/KOC (pH 7.4): 9980.26
Polar Surface Area: 94 Å2
Polarizability: 49.5±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 389.8±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-011  (Modified Grain method)
    Subcooled liquid VP: 3.17E-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):  0.01189
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.097901 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.302E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -11.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8465
   Biowin2 (Non-Linear Model)     :   0.9904
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8410  (months      )
   Biowin4 (Primary Survey Model) :   3.5567  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0115
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4950
 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):  4.23E-007 Pa (3.17E-009 mm Hg)
  Log Koa (Koawin est  ): 16.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1 
       Octanol/air (Koa) model:  4.09E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.2008 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.803 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.282E+005
      Log Koc:  5.516 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.857E-006  L/mol-sec
  Kb Half-Life at pH 8:    2228.240  years  
  Kb Half-Life at pH 7: 2.228E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.881 (BCF = 760.8)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.902E+010  hours   (7.923E+008 days)
    Half-Life from Model Lake : 2.074E+011  hours   (8.643E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.000114        3.6          1000       
   Water     7.32            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  10.2            1.3e+004     0          
     Persistence Time: 3.18e+003 hr




                    

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