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Search term: MF = 'C_{12}H_{9}F_{2}N_{3}O'
ChemSpider 2D Image | 2-Amino-5-fluoro-N-(5-fluoro-2-pyridinyl)benzamide | C12H9F2N3O

2-Amino-5-fluoro-N-(5-fluoro-2-pyridinyl)benzamide

  • Molecular FormulaC12H9F2N3O
  • Average mass249.216 Da
  • Monoisotopic mass249.071365 Da
  • ChemSpider ID19880357

More details:

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

2-Amino-5-fluor-N-(5-fluor-2-pyridinyl)benzamid [German] [ACD/IUPAC Name]
2-Amino-5-fluoro-N-(5-fluoro-2-pyridinyl)benzamide [ACD/IUPAC Name]
2-Amino-5-fluoro-N-(5-fluoro-2-pyridinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-amino-5-fluoro-N-(5-fluoro-2-pyridinyl)- [ACD/Index Name]
2-amino-5-fluoro-N-(5-fluoro-2-pyridyl)benzamide
2-Amino-5-fluoro-N-(5-fluoropyridin-2-yl)benzamide
395684-45-4 [RN]
Benzamide, 2-amino-5-fluoro-N-(5-fluoro-2-pyridinyl)- (9CI)
BENZAMIDE,2-AMINO-5-FLUORO-N-(5-FLUORO-2-PYRIDINYL)-
MFCD18824506

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

Density: 1.4±0.1 g/cm3
Boiling Point: 330.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 153.7±27.9 °C
Index of Refraction: 1.654
Molar Refractivity: 63.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.69
ACD/KOC (pH 5.5): 202.23
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.68
ACD/KOC (pH 7.4): 202.17
Polar Surface Area: 68 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 172.2±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.9E-008  (Modified Grain method)
    Subcooled liquid VP: 2.53E-006 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):  183.8
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12629 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.70E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.231E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -13.502  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.1693
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0098
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0589
 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):  0.000337 Pa (2.53E-006 mm Hg)
  Log Koa (Koawin est  ): 15.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00889 
       Octanol/air (Koa) model:  2.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.243 
       Mackay model           :  0.416 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9175 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1575
      Log Koc:  3.197 

 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 = 1.206 (BCF = 16.07)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.7E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.2E+012  hours   (5.002E+010 days)
    Half-Life from Model Lake : 1.309E+013  hours   (5.456E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       3.23e-009       7.57         1000       
   Water     12.6            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.63e+003 hr

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