ChemSpider 2D Image | N~2~-[4-Cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide | C15H15F6N3O

N2-[4-Cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N2-(2,2,2-trifluoroethyl)-L-alaninamide

  • Molecular FormulaC15H15F6N3O
  • Average mass367.289 Da
  • Monoisotopic mass367.111938 Da
  • ChemSpider ID9501026

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

N2-[4-Cyan-3-(trifluormethyl)phenyl]-N,N-dimethyl-N2-(2,2,2-trifluorethyl)-L-alaninamid [German] [ACD/IUPAC Name]
N2-[4-Cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N2-(2,2,2-trifluoroethyl)-L-alaninamide [ACD/IUPAC Name]
N2-[4-Cyano-3-(trifluorométhyl)phényl]-N,N-diméthyl-N2-(2,2,2-trifluoroéthyl)-L-alaninamide [French] [ACD/IUPAC Name]
Propanamide, 2-[[4-cyano-3-(trifluoromethyl)phenyl](2,2,2-trifluoroethyl)amino]-N,N-dimethyl-, (2S)- [ACD/Index Name]
30X

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

Density: 1.3±0.1 g/cm3
Boiling Point: 451.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.6±28.7 °C
Index of Refraction: 1.477
Molar Refractivity: 76.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 366.15
ACD/KOC (pH 5.5): 2380.51
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.15
ACD/KOC (pH 7.4): 2380.51
Polar Surface Area: 47 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 37.4±5.0 dyne/cm
Molar Volume: 272.2±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-006  (Modified Grain method)
    Subcooled liquid VP: 4.47E-005 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):  2.067
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.739E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -7.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.864
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1563
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9702  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6212  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1382
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4715
 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):  0.00596 Pa (4.47E-005 mm Hg)
  Log Koa (Koawin est  ): 10.864
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000503 
       Octanol/air (Koa) model:  0.0179 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0179 
       Mackay model           :  0.0387 
       Octanol/air (Koa) model:  0.589 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7098 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.512 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0283 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6474
      Log Koc:  3.811 

 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 = 2.101 (BCF = 126.2)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.686E+005  hours   (3.202E+004 days)
    Half-Life from Model Lake : 8.384E+006  hours   (3.493E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.00256         13           1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.737           3.89e+004    0          
     Persistence Time: 7.63e+003 hr

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