ChemSpider 2D Image | (4S)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-hydroxy-L-proline | C20H19NO5

(4S)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-hydroxy-L-proline

  • Molecular FormulaC20H19NO5
  • Average mass353.369 Da
  • Monoisotopic mass353.126312 Da
  • ChemSpider ID10077228
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4S)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-hydroxy-L-prolin [German] [ACD/IUPAC Name]
(4S)-1-[(9H-Fluoren-9-ylmethoxy)carbonyl]-4-hydroxy-L-proline [ACD/IUPAC Name]
(4S)-1-[(9H-Fluorén-9-ylméthoxy)carbonyl]-4-hydroxy-L-proline [French] [ACD/IUPAC Name]
1,2-Pyrrolidinedicarboxylic acid, 4-hydroxy-, 1-(9H-fluoren-9-ylmethyl) ester, (2S,4S)- [ACD/Index Name]
(2S,4S)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
(2S,4S)-1-(9H-fluoren-9-ylmethoxycarbonyl)-4-hydroxypyrrolidine-2-carboxylic acid
(2S,4S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
(2S,4S)-1-{[(9H-fluoren-9-yl)methoxy]carbonyl}-4-hydroxypyrrolidine-2-carboxylic acid
(2S,4S)-N-Fmoc-4-hydroxyproline
(4s)-n-fmoc-4-hydroxy-l-proline
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 595.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 314.0±30.1 °C
Index of Refraction: 1.658
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 12.76
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 87 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 67.9±3.0 dyne/cm
Molar Volume: 251.0±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-013  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  15.21
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.41 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.380E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -16.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9449
   Biowin2 (Non-Linear Model)     :   0.7922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8213  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1294
   Biowin6 (MITI Non-Linear Model):   0.0373
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1757
 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):  3.35E-009 Pa (2.51E-011 mm Hg)
  Log Koa (Koawin est  ): 18.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  896 
       Octanol/air (Koa) model:  3.83E+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 =  40.1375 E-12 cm3/molecule-sec
      Half-Life =     0.266 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.198 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    :  571.7
      Log Koc:  2.757 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.164E-018  L/mol-sec
  Kb Half-Life at pH 8: 2.397E+015  years  
  Kb Half-Life at pH 7: 2.397E+016  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.529E+014  hours   (1.887E+013 days)
    Half-Life from Model Lake : 4.941E+015  hours   (2.059E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.46  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.37  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       2.4e-006        6.4          1000       
   Water     20.9            360          1000       
   Soil      79              720          1000       
   Sediment  0.0925          3.24e+003    0          
     Persistence Time: 729 hr




                    

Click to predict properties on the Chemicalize site






Advertisement