ChemSpider 2D Image | N-(4-Methoxyphenyl)-2-{[3-(trifluoromethyl)phenyl]sulfinyl}acetamide | C16H14F3NO3S

N-(4-Methoxyphenyl)-2-{[3-(trifluoromethyl)phenyl]sulfinyl}acetamide

  • Molecular FormulaC16H14F3NO3S
  • Average mass357.348 Da
  • Monoisotopic mass357.064636 Da
  • ChemSpider ID1227183

More details:

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

Acetamide, N-(4-methoxyphenyl)-2-[[3-(trifluoromethyl)phenyl]sulfinyl]- [ACD/Index Name]
N-(4-Methoxyphenyl)-2-{[3-(trifluormethyl)phenyl]sulfinyl}acetamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-2-{[3-(trifluoromethyl)phenyl]sulfinyl}acetamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-2-{[3-(trifluorométhyl)phényl]sulfinyl}acétamide [French] [ACD/IUPAC Name]
339097-45-9 [RN]
MFCD00180898 [MDL number]
N-(4-METHOXYPHENYL)-2-((3-(TRIFLUOROMETHYL)PHENYL)SULFINYL)ACETAMIDE
N-(4-methoxyphenyl)-2-[3-(trifluoromethyl)benzenesulfinyl]acetamide

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

Bionet1_000838 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 554.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 289.2±30.1 °C
    Index of Refraction: 1.588
    Molar Refractivity: 84.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.55
    ACD/KOC (pH 5.5): 448.44
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.55
    ACD/KOC (pH 7.4): 448.44
    Polar Surface Area: 75 Å2
    Polarizability: 33.6±0.5 10-24cm3
    Surface Tension: 54.8±5.0 dyne/cm
    Molar Volume: 251.6±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-010  (Modified Grain method)
    Subcooled liquid VP: 4.58E-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):  182.3
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  192.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.339E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -13.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3991
   Biowin2 (Non-Linear Model)     :   0.0576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7842  (months      )
   Biowin4 (Primary Survey Model) :   3.3403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1386
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3708
 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):  6.11E-006 Pa (4.58E-008 mm Hg)
  Log Koa (Koawin est  ): 15.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.491 
       Octanol/air (Koa) model:  773 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.6264 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.653 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3131
      Log Koc:  3.496 

 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 = 0.641 (BCF = 4.372)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.592E+012  hours   (1.08E+011 days)
    Half-Life from Model Lake : 2.828E+013  hours   (1.178E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       9.66e-008       3.31         1000       
   Water     29.1            1.44e+003    1000       
   Soil      70.8            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.66e+003 hr

    Click to predict properties on the Chemicalize site


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