Found 162 results

Search term: MF = 'C_{20}H_{18}FN_{7}O_{2}'
ChemSpider 2D Image | 2-{5-Amino-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-N-(2-ethylphenyl)acetamide | C20H18FN7O2

2-{5-Amino-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-N-(2-ethylphenyl)acetamide

  • Molecular FormulaC20H18FN7O2
  • Average mass407.401 Da
  • Monoisotopic mass407.150604 Da
  • ChemSpider ID18473974

More details:

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

1H-1,2,3-Triazole-1-acetamide, 5-amino-N-(2-ethylphenyl)-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]- [ACD/Index Name]
2-{5-Amino-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-N-(2-ethylphenyl)acetamide [ACD/IUPAC Name]
2-{5-Amino-4-[3-(4-fluorophényl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-N-(2-éthylphényl)acétamide [French] [ACD/IUPAC Name]
2-{5-Amino-4-[3-(4-fluorphenyl)-1,2,4-oxadiazol-5-yl]-1H-1,2,3-triazol-1-yl}-N-(2-ethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-(5-amino-4-(3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl)-1H-1,2,3-triazol-1-yl)-N-(2-ethylphenyl)acetamide
899950-36-8 [RN]

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: 1.704
Molar Refractivity: 107.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.12
ACD/KOC (pH 5.5): 339.68
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.12
ACD/KOC (pH 7.4): 339.69
Polar Surface Area: 125 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 277.2±7.0 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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.16E-015  (Modified Grain method)
    Subcooled liquid VP: 5.84E-012 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):  70.52
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.963E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -17.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.628
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2253
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6279  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3019  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4537
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9484
 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):  7.79E-010 Pa (5.84E-012 mm Hg)
  Log Koa (Koawin est  ): 19.628
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E+003 
       Octanol/air (Koa) model:  1.04E+007 
   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 =  22.7739 E-12 cm3/molecule-sec
      Half-Life =     0.470 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.636 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    :  6.376E+005
      Log Koc:  5.805 

 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 = 0.735 (BCF = 5.435)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.834E+016  hours   (1.181E+015 days)
    Half-Life from Model Lake : 3.092E+017  hours   (1.288E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       6.46e-008       11.3         1000       
   Water     27.3            4.32e+003    1000       
   Soil      72.6            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.67e+003 hr

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