ChemSpider 2D Image | 2-[5-(4-Fluorophenyl)-2H-tetrazol-2-yl]-N-{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(4-pyridinyl)ethyl}-N-phenylacetamide | C26H26FN7O2

2-[5-(4-Fluorophenyl)-2H-tetrazol-2-yl]-N-{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(4-pyridinyl)ethyl}-N-phenylacetamide

  • Molecular FormulaC26H26FN7O2
  • Average mass487.529 Da
  • Monoisotopic mass487.213196 Da
  • ChemSpider ID2430441

More details:






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

2-[5-(4-Fluorophenyl)-2H-tetrazol-2-yl]-N-{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(4-pyridinyl)ethyl}-N-phenylacetamide [ACD/IUPAC Name]
2-[5-(4-Fluorophényl)-2H-tétrazol-2-yl]-N-{2-[(2-méthyl-2-propanyl)amino]-2-oxo-1-(4-pyridinyl)éthyl}-N-phénylacétamide [French] [ACD/IUPAC Name]
2-[5-(4-Fluorphenyl)-2H-tetrazol-2-yl]-N-{2-[(2-methyl-2-propanyl)amino]-2-oxo-1-(4-pyridinyl)ethyl}-N-phenylacetamid [German] [ACD/IUPAC Name]
4-Pyridineacetamide, N-(1,1-dimethylethyl)-α-[[2-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl]phenylamino]- [ACD/Index Name]

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

ASN 03862152 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.636
Molar Refractivity: 136.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.32
ACD/KOC (pH 5.5): 530.82
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 46.15
ACD/KOC (pH 7.4): 540.52
Polar Surface Area: 106 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 381.9±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-016  (Modified Grain method)
    Subcooled liquid VP: 3.28E-013 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):  22.59
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.753E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -15.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0847
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2021  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4014  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2858
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1949
 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):  4.37E-011 Pa (3.28E-013 mm Hg)
  Log Koa (Koawin est  ): 19.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E+004 
       Octanol/air (Koa) model:  2.69E+006 
   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 =  27.8350 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.611 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    :  1.337E+007
      Log Koc:  7.126 

 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 = 1.898 (BCF = 78.98)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.472E+014  hours   (1.03E+013 days)
    Half-Life from Model Lake : 2.697E+015  hours   (1.124E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       5.96e-005       9.22         1000       
   Water     5.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  0.391           3.89e+004    0          
     Persistence Time: 7.36e+003 hr




                    

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