ChemSpider 2D Image | 1-{[2-(Trifluoromethyl)phenyl]sulfonyl}pyrrolidine | C11H12F3NO2S

1-{[2-(Trifluoromethyl)phenyl]sulfonyl}pyrrolidine

  • Molecular FormulaC11H12F3NO2S
  • Average mass279.279 Da
  • Monoisotopic mass279.054077 Da
  • ChemSpider ID3678589

More details:

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

1-{[2-(Trifluormethyl)phenyl]sulfonyl}pyrrolidin [German] [ACD/IUPAC Name]
1-{[2-(Trifluoromethyl)phenyl]sulfonyl}pyrrolidine [ACD/IUPAC Name]
1-{[2-(Trifluorométhyl)phényl]sulfonyl}pyrrolidine [French] [ACD/IUPAC Name]
Pyrrolidine, 1-[[2-(trifluoromethyl)phenyl]sulfonyl]- [ACD/Index Name]
1-[2-(trifluoromethyl)benzenesulfonyl]pyrrolidine
1-[2-(trifluoromethyl)phenylsulfonyl]pyrrolidine
613658-18-7 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 353.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.9±3.0 kJ/mol
Flash Point: 167.7±30.7 °C
Index of Refraction: 1.520
Molar Refractivity: 60.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.02
ACD/KOC (pH 5.5): 743.30
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.02
ACD/KOC (pH 7.4): 743.30
Polar Surface Area: 46 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 39.4±3.0 dyne/cm
Molar Volume: 200.6±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000235 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):  56.13
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.820E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0942
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0690  (months      )
   Biowin4 (Primary Survey Model) :   3.1704  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0452
   Biowin6 (MITI Non-Linear Model):   0.0000
 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):  0.0313 Pa (0.000235 mm Hg)
  Log Koa (Koawin est  ): 6.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-005 
       Octanol/air (Koa) model:  3.33E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00345 
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  2.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5680 E-12 cm3/molecule-sec
      Half-Life =     0.687 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00552 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8045
      Log Koc:  3.906 

 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 = 1.518 (BCF = 32.94)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      73.12  hours   (3.047 days)
    Half-Life from Model Lake :      937.8  hours   (39.08 days)

 Removal In Wastewater Treatment:
    Total removal:               5.50  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.65  percent
    Total to Air:                0.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.508           16.5         1000       
   Water     16.4            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  0.311           1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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