ChemSpider 2D Image | N-(4-Phenoxyphenyl)-2-pyrazinecarboxamide | C17H13N3O2

N-(4-Phenoxyphenyl)-2-pyrazinecarboxamide

  • Molecular FormulaC17H13N3O2
  • Average mass291.304 Da
  • Monoisotopic mass291.100769 Da
  • ChemSpider ID605905

More details:

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

2-Pyrazinecarboxamide, N-(4-phenoxyphenyl)- [ACD/Index Name]
N-(4-Phenoxyphenyl)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
N-(4-Phenoxyphenyl)-2-pyrazinecarboxamide [ACD/IUPAC Name]
N-(4-Phénoxyphényl)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
MFCD01570732
N-(4-phenoxyphenyl)pyrazin-2-ylcarboxamide
N-(4-phenoxyphenyl)pyrazine-2-carboxamide
Pyrazine-2-carboxylic acid (4-phenoxy-phenyl)-amide

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

Maybridge3_004771 [DBID]
ZINC00069717 [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: 386.2±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.5±3.0 kJ/mol
Flash Point: 187.4±25.1 °C
Index of Refraction: 1.663
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.62
ACD/KOC (pH 5.5): 569.34
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.61
ACD/KOC (pH 7.4): 569.22
Polar Surface Area: 64 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 225.3±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-010  (Modified Grain method)
    Subcooled liquid VP: 6.35E-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):  14.45
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  176.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.45E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.048E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -12.227  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0790
   Biowin2 (Non-Linear Model)     :   0.9964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2660
   Biowin6 (MITI Non-Linear Model):   0.0967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4808
 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):  8.47E-006 Pa (6.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.354 
       Octanol/air (Koa) model:  1.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5466 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  610.9
      Log Koc:  2.786 

 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 = 1.987 (BCF = 97)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.45E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.892E+010  hours   (2.872E+009 days)
    Half-Life from Model Lake : 7.518E+011  hours   (3.133E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       2.15e-006       14.6         1000       
   Water     11.6            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.822           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

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