ChemSpider 2D Image | N~2~-Methyl-N~2~-[(4-methylphenyl)sulfonyl]-N-[3-(trifluoromethyl)phenyl]glycinamide | C17H17F3N2O3S

N2-Methyl-N2-[(4-methylphenyl)sulfonyl]-N-[3-(trifluoromethyl)phenyl]glycinamide

  • Molecular FormulaC17H17F3N2O3S
  • Average mass386.389 Da
  • Monoisotopic mass386.091187 Da
  • ChemSpider ID1124700

More details:

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

Acetamide, 2-[methyl[(4-methylphenyl)sulfonyl]amino]-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
N2-Methyl-N2-[(4-methylphenyl)sulfonyl]-N-[3-(trifluormethyl)phenyl]glycinamid [German] [ACD/IUPAC Name]
N2-Methyl-N2-[(4-methylphenyl)sulfonyl]-N-[3-(trifluoromethyl)phenyl]glycinamide [ACD/IUPAC Name]
N2-Méthyl-N2-[(4-méthylphényl)sulfonyl]-N-[3-(trifluorométhyl)phényl]glycinamide [French] [ACD/IUPAC Name]
2-(N-METHYL4-METHYLBENZENESULFONAMIDO)-N-[3-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
2-[Methyl-(toluene-4-sulfonyl)-amino]-N-(3-trifluoromethyl-phenyl)-acetamide
428845-25-4 [RN]
N2-methyl-N2-[(4-methylphenyl)sulfonyl]-N1-[3-(trifluoromethyl)phenyl]glycinamide

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

ZINC01177952 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.561
    Molar Refractivity: 91.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.26
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 413.80
    ACD/KOC (pH 5.5): 2598.40
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 413.80
    ACD/KOC (pH 7.4): 2598.39
    Polar Surface Area: 75 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 46.6±3.0 dyne/cm
    Molar Volume: 282.2±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-010  (Modified Grain method)
    Subcooled liquid VP: 1.52E-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):  14.38
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2038 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.738E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -8.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.695
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3080
   Biowin2 (Non-Linear Model)     :   0.0075
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7033  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1528  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1016
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9206
 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):  2.03E-006 Pa (1.52E-008 mm Hg)
  Log Koa (Koawin est  ): 11.695
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48 
       Octanol/air (Koa) model:  0.122 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8827 E-12 cm3/molecule-sec
      Half-Life =     0.983 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.844E+004
      Log Koc:  4.266 

 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 = 1.475 (BCF = 29.87)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.53E+007  hours   (1.471E+006 days)
    Half-Life from Model Lake : 3.851E+008  hours   (1.605E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       0.00605         23.6         1000       
   Water     8.33            4.32e+003    1000       
   Soil      91.5            8.64e+003    1000       
   Sediment  0.151           3.89e+004    0          
     Persistence Time: 5.8e+003 hr

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