Found 1069 results

Search term: MF = 'C_{29}H_{27}FN_{4}O_{3}'
ChemSpider 2D Image | N-{1-(2-Ethoxyphenyl)-2-[(4-fluorophenyl)amino]-2-oxoethyl}-N-(4-ethylphenyl)-2-pyrazinecarboxamide | C29H27FN4O3

N-{1-(2-Ethoxyphenyl)-2-[(4-fluorophenyl)amino]-2-oxoethyl}-N-(4-ethylphenyl)-2-pyrazinecarboxamide

  • Molecular FormulaC29H27FN4O3
  • Average mass498.548 Da
  • Monoisotopic mass498.206726 Da
  • ChemSpider ID2453097

More details:

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

2-Pyrazinecarboxamide, N-[1-(2-ethoxyphenyl)-2-[(4-fluorophenyl)amino]-2-oxoethyl]-N-(4-ethylphenyl)- [ACD/Index Name]
N-{1-(2-Ethoxyphenyl)-2-[(4-fluorophenyl)amino]-2-oxoethyl}-N-(4-ethylphenyl)-2-pyrazinecarboxamide [ACD/IUPAC Name]
N-{1-(2-Éthoxyphényl)-2-[(4-fluorophényl)amino]-2-oxoéthyl}-N-(4-éthylphényl)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
N-{1-(2-Ethoxyphenyl)-2-[(4-fluorphenyl)amino]-2-oxoethyl}-N-(4-ethylphenyl)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
2-(2-ETHOXYPHENYL)-2-[N-(4-ETHYLPHENYL)-1-(PYRAZIN-2-YL)FORMAMIDO]-N-(4-FLUOROPHENYL)ACETAMIDE
2-(2-ETHOXYPHENYL)-2-[N-(4-ETHYLPHENYL)-1-PYRAZIN-2-YLFORMAMIDO]-N-(4-FLUOROPHENYL)ACETAMIDE

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

ASN 05374476 [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: 731.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.8±3.0 kJ/mol
Flash Point: 396.2±32.9 °C
Index of Refraction: 1.643
Molar Refractivity: 140.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1180.82
ACD/KOC (pH 5.5): 5503.86
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1180.66
ACD/KOC (pH 7.4): 5503.09
Polar Surface Area: 84 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 389.7±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) =  5.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-016  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  0.009492
       log Kow used: 5.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.035865 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.474E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.72  (KowWin est)
  Log Kaw used:  -13.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3071
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4491  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5613  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1972
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7750
 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):  5.47E-011 Pa (4.1E-013 mm Hg)
  Log Koa (Koawin est  ): 19.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E+004 
       Octanol/air (Koa) model:  8.11E+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 =  58.6455 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.189 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    :  4.785E+005
      Log Koc:  5.680 

 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 = 3.706 (BCF = 5084)
       log Kow used: 5.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.361E+012  hours   (1.4E+011 days)
    Half-Life from Model Lake : 3.666E+013  hours   (1.528E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.50  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.74  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       0.00195         4.38         1000       
   Water     1.63            4.32e+003    1000       
   Soil      64.8            8.64e+003    1000       
   Sediment  33.6            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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