ChemSpider 2D Image | 3-[(2-Ethylbutanoyl)amino]-N-[2-(trifluoromethyl)phenyl]benzamide | C20H21F3N2O2

3-[(2-Ethylbutanoyl)amino]-N-[2-(trifluoromethyl)phenyl]benzamide

  • Molecular FormulaC20H21F3N2O2
  • Average mass378.388 Da
  • Monoisotopic mass378.155518 Da
  • ChemSpider ID2235723

More details:

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

3-[(2-Ethylbutanoyl)amino]-N-[2-(trifluormethyl)phenyl]benzamid [German] [ACD/IUPAC Name]
3-[(2-Ethylbutanoyl)amino]-N-[2-(trifluoromethyl)phenyl]benzamide [ACD/IUPAC Name]
3-[(2-Éthylbutanoyl)amino]-N-[2-(trifluorométhyl)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-[(2-ethyl-1-oxobutyl)amino]-N-[2-(trifluoromethyl)phenyl]- [ACD/Index Name]
2-ethyl-N-(3-{N-[2-(trifluoromethyl)phenyl]carbamoyl}phenyl)butanamide
3-(2-ETHYLBUTANAMIDO)-N-[2-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE
3-(2-ethylbutanoylamino)-N-[2-(trifluoromethyl)phenyl]benzamide
3-(2-Ethyl-butyrylamino)-N-(2-trifluoromethyl-phenyl)-benzamide
825597-01-1 [RN]
MFCD06151065

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

ZINC04740449 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 453.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.3±28.7 °C
    Index of Refraction: 1.568
    Molar Refractivity: 98.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.97
    ACD/LogD (pH 5.5): 4.23
    ACD/BCF (pH 5.5): 972.35
    ACD/KOC (pH 5.5): 4789.42
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 972.34
    ACD/KOC (pH 7.4): 4789.40
    Polar Surface Area: 58 Å2
    Polarizability: 39.1±0.5 10-24cm3
    Surface Tension: 41.4±3.0 dyne/cm
    Molar Volume: 301.3±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) =  4.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-011  (Modified Grain method)
    Subcooled liquid VP: 2.52E-009 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):  1.319
       log Kow used: 4.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0084403 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.662E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.10  (KowWin est)
  Log Kaw used:  -8.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4673
   Biowin2 (Non-Linear Model)     :   0.0659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0065
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3361
 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):  3.36E-007 Pa (2.52E-009 mm Hg)
  Log Koa (Koawin est  ): 12.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93 
       Octanol/air (Koa) model:  1.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5504 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.15E+004
      Log Koc:  4.618 

 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 = 2.455 (BCF = 284.9)
       log Kow used: 4.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.901E+007  hours   (7.922E+005 days)
    Half-Life from Model Lake : 2.074E+008  hours   (8.643E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              34.83  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    34.47  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       0.0298          14.6         1000       
   Water     4.52            4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  2.52            3.89e+004    0          
     Persistence Time: 6.89e+003 hr

    Click to predict properties on the Chemicalize site


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