ChemSpider 2D Image | N~2~-(Methylsulfonyl)-N~2~-phenyl-N-[3-(trifluoromethyl)phenyl]alaninamide | C17H17F3N2O3S

N2-(Methylsulfonyl)-N2-phenyl-N-[3-(trifluoromethyl)phenyl]alaninamide

  • Molecular FormulaC17H17F3N2O3S
  • Average mass386.389 Da
  • Monoisotopic mass386.091187 Da
  • ChemSpider ID2188007

More details:

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

N2-(Methylsulfonyl)-N2-phenyl-N-[3-(trifluormethyl)phenyl]alaninamid [German] [ACD/IUPAC Name]
N2-(Methylsulfonyl)-N2-phenyl-N-[3-(trifluoromethyl)phenyl]alaninamide [ACD/IUPAC Name]
N2-(Méthylsulfonyl)-N2-phényl-N-[3-(trifluorométhyl)phényl]alaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-[(methylsulfonyl)phenylamino]-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-(Methanesulfonyl-phenyl-amino)-N-(3-trifluoromethyl-phenyl)-propionamide
2-(N-methylsulfonylanilino)-N-[3-(trifluoromethyl)phenyl]propanamide
2-(N-PHENYLMETHANESULFONAMIDO)-N-[3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
474085-03-5 [RN]
N2-(methylsulfonyl)-N2-phenyl-N1-[3-(trifluoromethyl)phenyl]alaninamide

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

EU-0045687 [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: 1.576
    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: 3.49
    ACD/LogD (pH 5.5): 3.24
    ACD/BCF (pH 5.5): 170.48
    ACD/KOC (pH 5.5): 1377.35
    ACD/LogD (pH 7.4): 3.24
    ACD/BCF (pH 7.4): 170.48
    ACD/KOC (pH 7.4): 1377.35
    Polar Surface Area: 75 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 276.3±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-010  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  4.795
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.343E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -7.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.105
      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)    :  -0.2345
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6975
 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):  3.04E-006 Pa (2.28E-008 mm Hg)
  Log Koa (Koawin est  ): 11.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.0313 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.714 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4182 E-12 cm3/molecule-sec
      Half-Life =     0.364 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.458E+004
      Log Koc:  4.391 

 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 = 1.905 (BCF = 80.38)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.496E+006  hours   (1.04E+005 days)
    Half-Life from Model Lake : 2.723E+007  hours   (1.135E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0681          8.73         1000       
   Water     11              1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.699           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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