ChemSpider 2D Image | 1-[(3-Fluorophenyl)sulfonyl]pyrrolidine | C10H12FNO2S

1-[(3-Fluorophenyl)sulfonyl]pyrrolidine

  • Molecular FormulaC10H12FNO2S
  • Average mass229.271 Da
  • Monoisotopic mass229.057281 Da
  • ChemSpider ID778125

More details:

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

1-[(3-Fluorophenyl)sulfonyl]pyrrolidine [ACD/IUPAC Name]
1-[(3-Fluorophényl)sulfonyl]pyrrolidine [French] [ACD/IUPAC Name]
1-[(3-Fluorphenyl)sulfonyl]pyrrolidin [German] [ACD/IUPAC Name]
Pyrrolidine, 1-[(3-fluorophenyl)sulfonyl]- [ACD/Index Name]
1-(3-fluorobenzenesulfonyl)pyrrolidine
1-(3-fluorophenyl)sulfonylpyrrolidine
670272-02-3 [RN]
MFCD03994288

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

ZINC00465110 [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: 346.0±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 163.0±28.4 °C
Index of Refraction: 1.568
Molar Refractivity: 56.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.76
ACD/KOC (pH 5.5): 356.07
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.76
ACD/KOC (pH 7.4): 356.07
Polar Surface Area: 46 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 171.3±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000333 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):  477.3
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  588.44 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.920E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -4.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1716
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2856  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1592
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0257
 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):  0.0444 Pa (0.000333 mm Hg)
  Log Koa (Koawin est  ): 6.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E-005 
       Octanol/air (Koa) model:  4.28E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00243 
       Mackay model           :  0.00538 
       Octanol/air (Koa) model:  3.42E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0064 E-12 cm3/molecule-sec
      Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00391 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1789
      Log Koc:  3.252 

 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 = 0.931 (BCF = 8.522)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      480.7  hours   (20.03 days)
    Half-Life from Model Lake :       5371  hours   (223.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.47  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.771           16           1000       
   Water     28.6            900          1000       
   Soil      70.5            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 842 hr

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