ChemSpider 2D Image | 3-Fluoropyrrolidine | C4H8FN

3-Fluoropyrrolidine

  • Molecular FormulaC4H8FN
  • Average mass89.111 Da
  • Monoisotopic mass89.064079 Da
  • ChemSpider ID2974766

More details:

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

116574-74-4 [RN]
3-Fluoropyrrolidine [ACD/IUPAC Name]
3-Fluoropyrrolidine [French] [ACD/IUPAC Name]
3-Fluorpyrrolidin [German] [ACD/IUPAC Name]
Pyrrolidine, 3-fluoro- [ACD/Index Name]
(2S,4R)-4-(4-Methylbenzyl)pyrrolidine-2-carboxylic acid
(3S)-3-Fluoropyrrolidine [ACD/IUPAC Name]
(R)-3-Fluoropyrrolidine
(R)-3-FLUORO-PYRROLIDINE
(Rs)-3-fluoro-pyrrolidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD06738454 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 91.0±33.0 °C at 760 mmHg
    Vapour Pressure: 54.9±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 33.1±3.0 kJ/mol
    Flash Point: 8.8±25.4 °C
    Index of Refraction: 1.413
    Molar Refractivity: 22.3±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): -2.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.07
    Polar Surface Area: 12 Å2
    Polarizability: 8.8±0.5 10-24cm3
    Surface Tension: 23.3±5.0 dyne/cm
    Molar Volume: 89.2±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  41.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.2e+005
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5273e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.153E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -2.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8590
   Biowin2 (Non-Linear Model)     :   0.9455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0267  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7624  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5693
   Biowin6 (MITI Non-Linear Model):   0.0232
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6928
 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):  5.25E+003 Pa (39.4 mm Hg)
  Log Koa (Koawin est  ): 3.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-010 
       Octanol/air (Koa) model:  8.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.06E-008 
       Mackay model           :  4.57E-008 
       Octanol/air (Koa) model:  6.79E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3362 E-12 cm3/molecule-sec
      Half-Life =     1.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.32E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  82.01
      Log Koc:  1.914 

 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: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      22.47  hours
    Half-Life from Model Lake :      324.3  hours   (13.51 days)

 Removal In Wastewater Treatment:
    Total removal:               3.24  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                1.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.25            30.8         1000       
   Water     46.1            360          1000       
   Soil      49.6            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 312 hr

    Click to predict properties on the Chemicalize site


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