ChemSpider 2D Image | N-{[3-({[4-Cyano-3-(trifluoromethyl)phenyl](2,2,2-trifluoroethyl)amino}methyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide | C16H13F6N5O2

N-{[3-({[4-Cyano-3-(trifluoromethyl)phenyl](2,2,2-trifluoroethyl)amino}methyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide

  • Molecular FormulaC16H13F6N5O2
  • Average mass421.297 Da
  • Monoisotopic mass421.097351 Da
  • ChemSpider ID10174418

More details:

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

Acetamide, N-[[3-[[[4-cyano-3-(trifluoromethyl)phenyl](2,2,2-trifluoroethyl)amino]methyl]-1,2,4-oxadiazol-5-yl]methyl]- [ACD/Index Name]
N-{[3-({[4-Cyan-3-(trifluormethyl)phenyl](2,2,2-trifluorethyl)amino}methyl)-1,2,4-oxadiazol-5-yl]methyl}acetamid [German] [ACD/IUPAC Name]
N-{[3-({[4-Cyano-3-(trifluoromethyl)phenyl](2,2,2-trifluoroethyl)amino}methyl)-1,2,4-oxadiazol-5-yl]methyl}acetamide [ACD/IUPAC Name]
N-{[3-({[4-Cyano-3-(trifluorométhyl)phényl](2,2,2-trifluoroéthyl)amino}méthyl)-1,2,4-oxadiazol-5-yl]méthyl}acétamide [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.511
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.58
ACD/KOC (pH 5.5): 710.21
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.58
ACD/KOC (pH 7.4): 710.21
Polar Surface Area: 95 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 283.1±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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-009  (Modified Grain method)
    Subcooled liquid VP: 8.5E-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):  13.49
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.73E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.520E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -12.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1820
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8508  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5433  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3604
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1612
 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):  1.13E-005 Pa (8.5E-008 mm Hg)
  Log Koa (Koawin est  ): 14.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  120 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.905 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1503 E-12 cm3/molecule-sec
      Half-Life =     0.506 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.93 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.239E+004
      Log Koc:  4.093 

 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 = 1.066 (BCF = 11.64)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.73E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+011  hours   (5.146E+009 days)
    Half-Life from Model Lake : 1.347E+012  hours   (5.614E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       5.09e-007       12.1         1000       
   Water     16.2            4.32e+003    1000       
   Soil      83.7            8.64e+003    1000       
   Sediment  0.0999          3.89e+004    0          
     Persistence Time: 3.92e+003 hr

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