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ChemSpider 2D Image | N-[6-(2-Fluorophenyl)-5-(4-pyridinyl)-2-pyrazinyl]cyclopropanecarboxamide | C19H15FN4O

N-[6-(2-Fluorophenyl)-5-(4-pyridinyl)-2-pyrazinyl]cyclopropanecarboxamide

  • Molecular FormulaC19H15FN4O
  • Average mass334.347 Da
  • Monoisotopic mass334.122986 Da
  • ChemSpider ID17231390

More details:

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

Cyclopropanecarboxamide, N-[6-(2-fluorophenyl)-5-(4-pyridinyl)-2-pyrazinyl]- [ACD/Index Name]
N-[6-(2-Fluorophenyl)-5-(4-pyridinyl)-2-pyrazinyl]cyclopropanecarboxamide [ACD/IUPAC Name]
N-[6-(2-Fluorophényl)-5-(4-pyridinyl)-2-pyrazinyl]cyclopropanecarboxamide [French] [ACD/IUPAC Name]
N-[6-(2-Fluorphenyl)-5-(4-pyridinyl)-2-pyrazinyl]cyclopropancarboxamid [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 500.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.7±30.1 °C
Index of Refraction: 1.661
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 95.49
ACD/KOC (pH 5.5): 909.61
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 95.49
ACD/KOC (pH 7.4): 909.64
Polar Surface Area: 68 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 66.7±3.0 dyne/cm
Molar Volume: 246.3±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-011  (Modified Grain method)
    Subcooled liquid VP: 2.45E-009 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):  15.01
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.250E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -15.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1660
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7850  (months      )
   Biowin4 (Primary Survey Model) :   3.5655  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0462
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1502
 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):  3.27E-007 Pa (2.45E-009 mm Hg)
  Log Koa (Koawin est  ): 18.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18 
       Octanol/air (Koa) model:  3.79E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9501 E-12 cm3/molecule-sec
      Half-Life =     2.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.493 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.698E+004
      Log Koc:  4.568 

 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 = 1.743 (BCF = 55.37)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.575E+013  hours   (1.906E+012 days)
    Half-Life from Model Lake : 4.991E+014  hours   (2.08E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       6.51e-008       65           1000       
   Water     10              1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.378           1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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