ChemSpider 2D Image | (2S,4S)-Fmoc-4-cyclohexyl-pyrrolidine-2-carboxylic acid | C26H29NO4

(2S,4S)-Fmoc-4-cyclohexyl-pyrrolidine-2-carboxylic acid

  • Molecular FormulaC26H29NO4
  • Average mass419.513 Da
  • Monoisotopic mass419.209656 Da
  • ChemSpider ID2036960
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,4S)-Fmoc-4-cyclohexyl-pyrrolidine-2-carboxylic acid
(4S)-4-Cyclohexyl-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-prolin [German] [ACD/IUPAC Name]
(4S)-4-Cyclohexyl-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-proline [ACD/IUPAC Name]
(4S)-4-Cyclohexyl-1-[(9H-fluorén-9-ylméthoxy)carbonyl]-L-proline [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-cyclohexyl-, 1-(9H-fluoren-9-ylmethyl) ester, (2S,4S)- [ACD/Index Name]
467438-40-0 [RN]
(2S,4S)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
(2S,4S)-1-Fmoc-4-cyclohexyl-pyrrolidine-2-carboxylic acid,Fmoc-Chxpro-OH
(2S,4S)-4-cyclohexyl-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}pyrrolidine-2-carboxylic acid
(2S,4S)-Fmoc-4-cyclohexyl-Pro-OH
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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: 608.7±48.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 321.9±29.6 °C
Index of Refraction: 1.615
Molar Refractivity: 116.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 268.58
ACD/KOC (pH 5.5): 688.52
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 5.18
ACD/KOC (pH 7.4): 13.27
Polar Surface Area: 67 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 55.6±3.0 dyne/cm
Molar Volume: 334.1±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  563.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-012  (Modified Grain method)
    Subcooled liquid VP: 6.54E-010 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):  0.001467
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.095E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -11.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.604
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7547
   Biowin2 (Non-Linear Model)     :   0.3276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5151  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7531  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1174
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5177
 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):  8.72E-008 Pa (6.54E-010 mm Hg)
  Log Koa (Koawin est  ): 17.604
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  34.4 
       Octanol/air (Koa) model:  9.86E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.4088 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.408E+005
      Log Koc:  5.644 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.964E-020  L/mol-sec
  Kb Half-Life at pH 8: 1.118E+018  years  
  Kb Half-Life at pH 7: 1.118E+019  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.750 (BCF = 56.23)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.495E+009  hours   (3.123E+008 days)
    Half-Life from Model Lake : 8.176E+010  hours   (3.407E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00125         5.53         1000       
   Water     2.31            900          1000       
   Soil      43.6            1.8e+003     1000       
   Sediment  54.1            8.1e+003     0          
     Persistence Time: 3.74e+003 hr




                    

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