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Search term: MF = 'C_{12}H_{8}F_{2}N_{2}O'
ChemSpider 2D Image | N-(2,5-Difluorophenyl)-2-pyridinecarboxamide | C12H8F2N2O

N-(2,5-Difluorophenyl)-2-pyridinecarboxamide

  • Molecular FormulaC12H8F2N2O
  • Average mass234.202 Da
  • Monoisotopic mass234.060471 Da
  • ChemSpider ID1916861

More details:

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

2-Pyridinecarboxamide, N-(2,5-difluorophenyl)- [ACD/Index Name]
N-(2,5-Difluorophenyl)-2-pyridinecarboxamide [ACD/IUPAC Name]
N-(2,5-Difluorophényl)-2-pyridinecarboxamide [French] [ACD/IUPAC Name]
N-(2,5-Difluorphenyl)-2-pyridincarboxamid [German] [ACD/IUPAC Name]
794563-19-2 [RN]
MFCD06366511
N-(2,5-difluorophenyl)-2-pyridylcarboxamide
N-(2,5-difluorophenyl)pyridine-2-carboxamide
Pyridine-2-carboxylic acid (2,5-difluoro-phenyl)-amide

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

ZINC03455959 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 253.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.1±3.0 kJ/mol
    Flash Point: 107.0±25.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 58.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.06
    ACD/LogD (pH 5.5): 1.96
    ACD/BCF (pH 5.5): 18.17
    ACD/KOC (pH 5.5): 277.31
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 18.13
    ACD/KOC (pH 7.4): 276.75
    Polar Surface Area: 42 Å2
    Polarizability: 23.4±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 169.9±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-006  (Modified Grain method)
    Subcooled liquid VP: 2.74E-005 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):  575.2
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6301.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.036E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -10.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9284
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5993  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.7234  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2008
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2413
 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):  0.00365 Pa (2.74E-005 mm Hg)
  Log Koa (Koawin est  ): 12.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000821 
       Octanol/air (Koa) model:  0.269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0288 
       Mackay model           :  0.0616 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5871 E-12 cm3/molecule-sec
      Half-Life =     1.914 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0452 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  972.2
      Log Koc:  2.988 

 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 = 0.833 (BCF = 6.815)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.11E+008  hours   (1.713E+007 days)
    Half-Life from Model Lake : 4.484E+009  hours   (1.868E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       1.03e-005       45.9         1000       
   Water     23.6            4.32e+003    1000       
   Soil      76.3            8.64e+003    1000       
   Sediment  0.0947          3.89e+004    0          
     Persistence Time: 2.98e+003 hr

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