ChemSpider 2D Image | (4S)-4-Fluoro-L-proline | C5H8FNO2

(4S)-4-Fluoro-L-proline

  • Molecular FormulaC5H8FNO2
  • Average mass133.121 Da
  • Monoisotopic mass133.053909 Da
  • ChemSpider ID8233104
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,4S)-4-fluoropyrrolidine-2-carboxylic acid
(2S,4S)-4-FLUORO-PYRROLIDINE-2-CARBOXYLIC ACID
(4S)-4-Fluoro-L-proline [ACD/IUPAC Name]
21156-75-2 [RN]
2438-57-5 [RN]
6745-32-0 [RN]
L-Proline, 4-fluoro-,(4S)-
Proline, 4-fluoro-, cis-
(2S,4S)-4-Fluoro-2-pyrrolidinecarboxylic acid
(2S,4S)-4-fluoropyrrolidin-1-ium-2-carboxylate
More...

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

CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 265.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 55.4±6.0 kJ/mol
    Flash Point: 114.1±27.3 °C
    Index of Refraction: 1.473
    Molar Refractivity: 28.5±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.64
    ACD/LogD (pH 5.5): -2.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 49 Å2
    Polarizability: 11.3±0.5 10-24cm3
    Surface Tension: 40.2±5.0 dyne/cm
    Molar Volume: 101.7±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) =  -2.28
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  411.91  (Adapted Stein & Brown method)
        Melting Pt (deg C):  294.09  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.31E-009  (Modified Grain method)
        Subcooled liquid VP: 4.26E-006 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):  6.715e+004
           log Kow used: -2.28 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  92352 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.82E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.124E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -2.28  (KowWin est)
      Log Kaw used:  -6.806  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  4.526
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9107
       Biowin2 (Non-Linear Model)     :   0.9464
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.2940  (days-weeks  )
       Biowin4 (Primary Survey Model) :   4.0845  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6123
       Biowin6 (MITI Non-Linear Model):   0.0142
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0390
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.000568 Pa (4.26E-006 mm Hg)
      Log Koa (Koawin est  ): 4.526
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00528 
           Octanol/air (Koa) model:  8.24E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.16 
           Mackay model           :  0.297 
           Octanol/air (Koa) model:  6.59E-007 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.6704 E-12 cm3/molecule-sec
          Half-Life =     0.844 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.130 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7.183
          Log Koc:  0.856 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -2.28 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.82E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.768E+005  hours   (7368 days)
        Half-Life from Model Lake : 1.929E+006  hours   (8.038E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.75  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       0.181           20.3         1000       
       Water     34.9            208          1000       
       Soil      64.8            416          1000       
       Sediment  0.0604          1.87e+003    0          
         Persistence Time: 374 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement