ChemSpider 2D Image | (3S)-3-Fluoropiperidine | C5H10FN

(3S)-3-Fluoropiperidine

  • Molecular FormulaC5H10FN
  • Average mass103.138 Da
  • Monoisotopic mass103.079727 Da
  • ChemSpider ID5497294

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-Fluoropiperidine [ACD/IUPAC Name]
(3S)-3-Fluoropipéridine [French] [ACD/IUPAC Name]
(3S)-3-Fluorpiperidin [German] [ACD/IUPAC Name]
Piperidine, 3-fluoro-, (3S)- [ACD/Index Name]
(S)-3-Fluoropiperidine
(S)-3-Fluoro-piperidine
871791-81-0 [RN]
MFCD22415182

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

Density: 1.0±0.1 g/cm3
Boiling Point: 120.2±33.0 °C at 760 mmHg
Vapour Pressure: 15.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.8±3.0 kJ/mol
Flash Point: 26.5±25.4 °C
Index of Refraction: 1.421
Molar Refractivity: 26.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.56
ACD/LogD (pH 5.5): -2.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.42
Polar Surface Area: 12 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 24.6±5.0 dyne/cm
Molar Volume: 106.0±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) =  1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  123.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.463e+005
       log Kow used: 1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4462e+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 :   3.41E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.243E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (KowWin est)
  Log Kaw used:  -2.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.916
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8523
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9957  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7422  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5473
   Biowin6 (MITI Non-Linear Model):   0.0197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5728
 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):  1.67E+003 Pa (12.5 mm Hg)
  Log Koa (Koawin est  ): 3.916
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-009 
       Octanol/air (Koa) model:  2.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-008 
       Mackay model           :  1.44E-007 
       Octanol/air (Koa) model:  1.62E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4383 E-12 cm3/molecule-sec
      Half-Life =     0.741 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.3
      Log Koc:  2.180 

 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 = 0.113 (BCF = 1.296)
       log Kow used: 1.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.47  hours
    Half-Life from Model Lake :      286.7  hours   (11.95 days)

 Removal In Wastewater Treatment:
    Total removal:               3.69  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                1.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.93            17.8         1000       
   Water     43.7            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 310 hr

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