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Search term: MF = 'C_{24}H_{28}N_{2}O_{4}'
ChemSpider 2D Image | (R)-(-)-N-Boc-3-N-Fmoc-aminopyrrolidine | C24H28N2O4

(R)-(-)-N-Boc-3-N-Fmoc-aminopyrrolidine

  • Molecular FormulaC24H28N2O4
  • Average mass408.490 Da
  • Monoisotopic mass408.204895 Da
  • ChemSpider ID17345362

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-{[(9H-Fluorén-9-ylméthoxy)carbonyl]amino}-1-pyrrolidinecarboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
(R)-(-)-1-(tert-Butoxycarbonyl)-3-N-(9-fluorenylmethoxycarbonyl)aminopyrrolidine
(R)-(-)-N-Boc-3-N-Fmoc-aminopyrrolidine
(R)-tert-Butyl 3-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)pyrrolidine-1-carboxylate
1-Pyrrolidinecarboxylic acid, 3-[[(9H-fluoren-9-ylmethoxy)carbonyl]amino]-, 1,1-dimethylethyl ester, (3R)- [ACD/Index Name]
2-Methyl-2-propanyl (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-1-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
352530-40-6 [RN]
MFCD09751189 [MDL number]
(R)-(−)-1-(tert-Butoxycarbonyl)-3-N-(9-fluorenylmethoxycarbonyl)aminopyrrolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

650919_ALDRICH [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: 567.2±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.8±27.1 °C
Index of Refraction: 1.611
Molar Refractivity: 114.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.50
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2415.41
ACD/KOC (pH 5.5): 9186.29
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2415.33
ACD/KOC (pH 7.4): 9186.01
Polar Surface Area: 68 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 328.9±5.0 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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.92E-010  (Modified Grain method)
    Subcooled liquid VP: 5.79E-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):  0.01213
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.066713 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.396E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5829
   Biowin2 (Non-Linear Model)     :   0.1279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9160  (months      )
   Biowin4 (Primary Survey Model) :   3.4237  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3442
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8763
 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):  7.72E-006 Pa (5.79E-008 mm Hg)
  Log Koa (Koawin est  ): 15.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.1170 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.497E+005
      Log Koc:  5.813 

 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 = 3.123 (BCF = 1326)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.037E+008  hours   (2.516E+007 days)
    Half-Life from Model Lake : 6.586E+009  hours   (2.744E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       0.00016         5.45         1000       
   Water     6.31            1.44e+003    1000       
   Soil      76              2.88e+003    1000       
   Sediment  17.7            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

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