ChemSpider 2D Image | 1-[(4-Fluoro-3-methylphenyl)sulfonyl]piperidine | C12H16FNO2S

1-[(4-Fluoro-3-methylphenyl)sulfonyl]piperidine

  • Molecular FormulaC12H16FNO2S
  • Average mass257.324 Da
  • Monoisotopic mass257.088562 Da
  • ChemSpider ID1598124

More details:

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

1-[(4-Fluor-3-methylphenyl)sulfonyl]piperidin [German] [ACD/IUPAC Name]
1-[(4-Fluoro-3-methylphenyl)sulfonyl]piperidine [ACD/IUPAC Name]
1-[(4-Fluoro-3-méthylphényl)sulfonyl]pipéridine [French] [ACD/IUPAC Name]
Piperidine, 1-[(4-fluoro-3-methylphenyl)sulfonyl]- [ACD/Index Name]
1-((4-fluoro-3-methylphenyl)sulfonyl)piperidine
1-(4-Fluoro-3-methyl-benzenesulfonyl)-piperidine
1-(4-fluoro-3-methylphenyl)sulfonylpiperidine
1-fluoro-2-methyl-4-(piperidylsulfonyl)benzene
825611-18-5 [RN]
AC1M1YNY
More...

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

AQ-390/42698811 [DBID]
ZINC02685078 [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: 373.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.1±3.0 kJ/mol
    Flash Point: 179.7±30.7 °C
    Index of Refraction: 1.549
    Molar Refractivity: 65.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.13
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.90
    ACD/KOC (pH 5.5): 972.92
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.90
    ACD/KOC (pH 7.4): 972.92
    Polar Surface Area: 46 Å2
    Polarizability: 25.9±0.5 10-24cm3
    Surface Tension: 43.2±3.0 dyne/cm
    Molar Volume: 205.3±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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-006  (Modified Grain method)
    Subcooled liquid VP: 8.64E-005 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):  43.44
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.869E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -3.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1303
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1487  (months      )
   Biowin4 (Primary Survey Model) :   3.4214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1287
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4220
 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):  0.0115 Pa (8.64E-005 mm Hg)
  Log Koa (Koawin est  ): 7.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00026 
       Octanol/air (Koa) model:  3.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00932 
       Mackay model           :  0.0204 
       Octanol/air (Koa) model:  0.000257 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3833 E-12 cm3/molecule-sec
      Half-Life =     0.405 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.865 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0149 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5454
      Log Koc:  3.737 

 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 = 1.730 (BCF = 53.72)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      349.5  hours   (14.56 days)
    Half-Life from Model Lake :       3947  hours   (164.5 days)

 Removal In Wastewater Treatment:
    Total removal:               7.44  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.16  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.27            9.73         1000       
   Water     15.4            1.44e+003    1000       
   Soil      83.8            2.88e+003    1000       
   Sediment  0.566           1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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