ChemSpider 2D Image | 2-[Methyl(2-{[2-(methylsulfanyl)phenyl]amino}-2-oxoethyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide | C19H20F3N3O2S

2-[Methyl(2-{[2-(methylsulfanyl)phenyl]amino}-2-oxoethyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide

  • Molecular FormulaC19H20F3N3O2S
  • Average mass411.441 Da
  • Monoisotopic mass411.122833 Da
  • ChemSpider ID1838160

More details:

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

2-[Methyl(2-{[2-(methylsulfanyl)phenyl]amino}-2-oxoethyl)amino]-N-[3-(trifluormethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-[Methyl(2-{[2-(methylsulfanyl)phenyl]amino}-2-oxoethyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide [ACD/IUPAC Name]
2-[Méthyl(2-{[2-(méthylsulfanyl)phényl]amino}-2-oxoéthyl)amino]-N-[3-(trifluorométhyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[methyl[2-[[2-(methylthio)phenyl]amino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 583.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.8±30.1 °C
Index of Refraction: 1.587
Molar Refractivity: 103.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 161.73
ACD/KOC (pH 5.5): 1310.37
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.70
ACD/KOC (pH 7.4): 1366.79
Polar Surface Area: 87 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 308.6±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.32E-013  (Modified Grain method)
    Subcooled liquid VP: 2.35E-010 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):  24.44
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8339 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.843E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -11.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2463
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4138  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1026  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1260
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2451
 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):  3.13E-008 Pa (2.35E-010 mm Hg)
  Log Koa (Koawin est  ): 14.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  95.7 
       Octanol/air (Koa) model:  34.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.8596 E-12 cm3/molecule-sec
      Half-Life =     0.430 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.163 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.278E+004
      Log Koc:  4.862 

 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 = 1.128 (BCF = 13.41)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.897E+010  hours   (1.207E+009 days)
    Half-Life from Model Lake :  3.16E+011  hours   (1.317E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.000843        10.3         1000       
   Water     14.6            4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  0.103           3.89e+004    0          
     Persistence Time: 4.2e+003 hr

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