ChemSpider 2D Image | N-{4'-[(Trifluoromethyl)sulfonyl]-4-biphenylyl}methanesulfonamide | C14H12F3NO4S2

N-{4'-[(Trifluoromethyl)sulfonyl]-4-biphenylyl}methanesulfonamide

  • Molecular FormulaC14H12F3NO4S2
  • Average mass379.375 Da
  • Monoisotopic mass379.015991 Da
  • ChemSpider ID9592500

More details:

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

Methanesulfonamide, N-[4'-[(trifluoromethyl)sulfonyl][1,1'-biphenyl]-4-yl]- [ACD/Index Name]
N-{4'-[(Trifluormethyl)sulfonyl]-4-biphenylyl}methansulfonamid [German] [ACD/IUPAC Name]
N-{4'-[(Trifluoromethyl)sulfonyl]-4-biphenylyl}methanesulfonamide [ACD/IUPAC Name]
N-{4'-[(Trifluorométhyl)sulfonyl]-4-biphénylyl}méthanesulfonamide [French] [ACD/IUPAC Name]
N-{4'-[(trifluoromethyl)sulfonyl]biphenyl-4-yl}methanesulfonamide
CHEMBL243906

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

Density: 1.5±0.1 g/cm3
Boiling Point: 493.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.1±3.0 kJ/mol
Flash Point: 252.5±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 82.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.28
ACD/KOC (pH 5.5): 1947.07
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 179.70
ACD/KOC (pH 7.4): 1261.84
Polar Surface Area: 97 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 253.4±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-010  (Modified Grain method)
    Subcooled liquid VP: 6.25E-008 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):  4.959
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75.714 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.620E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0465
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8479  (months      )
   Biowin4 (Primary Survey Model) :   3.0260  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2982
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0069
 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):  8.33E-006 Pa (6.25E-008 mm Hg)
  Log Koa (Koawin est  ): 11.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  0.0968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.929 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.886 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2597 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5591
      Log Koc:  3.748 

 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 = 1.931 (BCF = 85.28)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.996E+006  hours   (2.915E+005 days)
    Half-Life from Model Lake : 7.632E+007  hours   (3.18E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0144          7.96         1000       
   Water     9.71            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.683           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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