ChemSpider 2D Image | n-cyclohexyl 4-fluorobenzenesulfonamide | C12H16FNO2S

n-cyclohexyl 4-fluorobenzenesulfonamide

  • Molecular FormulaC12H16FNO2S
  • Average mass257.324 Da
  • Monoisotopic mass257.088562 Da
  • ChemSpider ID698899

More details:

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

565-40-2 [RN]
Benzenesulfonamide, N-cyclohexyl-4-fluoro- [ACD/Index Name]
n-cyclohexyl 4-fluorobenzenesulfonamide
N-Cyclohexyl-4-fluorbenzolsulfonamid [German] [ACD/IUPAC Name]
N-cyclohexyl-4-fluorobenzene-1-sulfonamide
N-Cyclohexyl-4-fluorobenzenesulfonamide [ACD/IUPAC Name]
N-Cyclohexyl-4-fluoro-benzenesulfonamide
N-Cyclohexyl-4-fluorobenzènesulfonamide [French] [ACD/IUPAC Name]
[565-40-2] [RN]
98%
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02914559 [DBID]
ZINC00304610 [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: 370.8±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.1±28.4 °C
    Index of Refraction: 1.555
    Molar Refractivity: 65.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 91.76
    ACD/KOC (pH 5.5): 884.07
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 91.76
    ACD/KOC (pH 7.4): 884.03
    Polar Surface Area: 55 Å2
    Polarizability: 25.8±0.5 10-24cm3
    Surface Tension: 46.0±5.0 dyne/cm
    Molar Volume: 202.7±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-006  (Modified Grain method)
    Subcooled liquid VP: 6.65E-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):  32.33
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  135.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.226E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -4.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1849
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2236  (months      )
   Biowin4 (Primary Survey Model) :   3.4899  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1079
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1063
 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):  0.00887 Pa (6.65E-005 mm Hg)
  Log Koa (Koawin est  ): 7.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000338 
       Octanol/air (Koa) model:  6.22E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0121 
       Mackay model           :  0.0264 
       Octanol/air (Koa) model:  0.000498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.8832 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.679 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1571
      Log Koc:  3.196 

 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 = 1.846 (BCF = 70.11)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      478.4  hours   (19.93 days)
    Half-Life from Model Lake :       5353  hours   (223.1 days)

 Removal In Wastewater Treatment:
    Total removal:               9.48  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.22  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       0.204           7.36         1000       
   Water     14.9            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  0.793           1.3e+004     0          
     Persistence Time: 1.57e+003 hr

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