ChemSpider 2D Image | 2-(Benzylsulfonyl)-N-[2-(trifluoromethyl)phenyl]acetamide | C16H14F3NO3S

2-(Benzylsulfonyl)-N-[2-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC16H14F3NO3S
  • Average mass357.348 Da
  • Monoisotopic mass357.064636 Da
  • ChemSpider ID1083709

More details:

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

2-(Benzylsulfonyl)-N-[2-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(Benzylsulfonyl)-N-[2-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(Benzylsulfonyl)-N-[2-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[(phenylmethyl)sulfonyl]-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-[benzylsulfonyl]-N-[2-(trifluoromethyl)phenyl]acetamide
2-benzylsulfonyl-N-[2-(trifluoromethyl)phenyl]acetamide
2-Phenylmethanesulfonyl-N-(2-trifluoromethyl-phenyl)-acetamide
2-PHENYLMETHANESULFONYL-N-[2-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE
701229-99-4 [RN]
MFCD04218895

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

ZINC01114406 [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: 572.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.2±30.1 °C
    Index of Refraction: 1.566
    Molar Refractivity: 82.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.61
    ACD/KOC (pH 5.5): 374.21
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.61
    ACD/KOC (pH 7.4): 374.18
    Polar Surface Area: 72 Å2
    Polarizability: 32.9±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 254.3±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-010  (Modified Grain method)
    Subcooled liquid VP: 5.74E-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):  0.4913
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.527E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -10.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.344
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3952
   Biowin2 (Non-Linear Model)     :   0.0375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8643  (months      )
   Biowin4 (Primary Survey Model) :   3.2681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1045
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3538
 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):  7.65E-006 Pa (5.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.344
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.392 
       Octanol/air (Koa) model:  54.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.934 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.0899 E-12 cm3/molecule-sec
      Half-Life =     0.532 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.389 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9578
      Log Koc:  3.981 

 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 = 2.010 (BCF = 102.2)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.016E+009  hours   (1.257E+008 days)
    Half-Life from Model Lake :  3.29E+010  hours   (1.371E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       3.9e-005        12.8         1000       
   Water     9.16            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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