ChemSpider 2D Image | N~2~-Ethyl-N~2~-(phenylsulfonyl)-N-[2-(trifluoromethyl)phenyl]glycinamide | C17H17F3N2O3S

N2-Ethyl-N2-(phenylsulfonyl)-N-[2-(trifluoromethyl)phenyl]glycinamide

  • Molecular FormulaC17H17F3N2O3S
  • Average mass386.389 Da
  • Monoisotopic mass386.091187 Da
  • ChemSpider ID2261540

More details:

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

Acetamide, 2-[ethyl(phenylsulfonyl)amino]-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
N2-Ethyl-N2-(phenylsulfonyl)-N-[2-(trifluormethyl)phenyl]glycinamid [German] [ACD/IUPAC Name]
N2-Ethyl-N2-(phenylsulfonyl)-N-[2-(trifluoromethyl)phenyl]glycinamide [ACD/IUPAC Name]
N2-Éthyl-N2-(phénylsulfonyl)-N-[2-(trifluorométhyl)phényl]glycinamide [French] [ACD/IUPAC Name]
2-(Benzenesulfonyl-ethyl-amino)-N-(2-trifluoromethyl-phenyl)-acetamide
2-(N-ETHYLBENZENESULFONAMIDO)-N-[2-(TRIFLUOROMETHYL)PHENYL]ACETAMIDE
2-[benzenesulfonyl(ethyl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide
838896-88-1 [RN]
N2-ethyl-N2-(phenylsulfonyl)-N1-[2-(trifluoromethyl)phenyl]glycinamide

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

ZINC04857563 [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: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.10
    ACD/LogD (pH 5.5): 3.19
    ACD/BCF (pH 5.5): 157.62
    ACD/KOC (pH 5.5): 1302.15
    ACD/LogD (pH 7.4): 3.19
    ACD/BCF (pH 7.4): 157.62
    ACD/KOC (pH 7.4): 1302.14
    Polar Surface Area: 75 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 282.5±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) =  2.21

 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: 1.51E-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):  48.62
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.172 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.401E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -8.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3814
   Biowin2 (Non-Linear Model)     :   0.0252
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8001  (months      )
   Biowin4 (Primary Survey Model) :   3.2262  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0854
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4001
 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):  2.01E-006 Pa (1.51E-008 mm Hg)
  Log Koa (Koawin est  ): 11.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49 
       Octanol/air (Koa) model:  0.0248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  0.665 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2807 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.021 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    :  2.246E+004
      Log Koc:  4.351 

 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 = 0.998 (BCF = 9.956)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.928E+007  hours   (1.22E+006 days)
    Half-Life from Model Lake : 3.195E+008  hours   (1.331E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.02            14           1000       
   Water     19.3            1.44e+003    1000       
   Soil      80.6            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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