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Search term: MF = 'C_{16}H_{13}FN_{4}O'
ChemSpider 2D Image | 2-Amino-4-(2-fluorophenyl)-6-propoxy-3,5-pyridinedicarbonitrile | C16H13FN4O

2-Amino-4-(2-fluorophenyl)-6-propoxy-3,5-pyridinedicarbonitrile

  • Molecular FormulaC16H13FN4O
  • Average mass296.299 Da
  • Monoisotopic mass296.107330 Da
  • ChemSpider ID565272

More details:

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

2-Amino-4-(2-fluorophenyl)-6-propoxy-3,5-pyridinedicarbonitrile [ACD/IUPAC Name]
2-Amino-4-(2-fluorophényl)-6-propoxy-3,5-pyridinedicarbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(2-fluorphenyl)-6-propoxy-3,5-pyridindicarbonitril [German] [ACD/IUPAC Name]
3,5-Pyridinedicarbonitrile, 2-amino-4-(2-fluorophenyl)-6-propoxy- [ACD/Index Name]
2-amino-4-(2-fluorophenyl)-6-propoxypyridine-3,5-dicarbonitrile
2-Amino-4-(2-fluoro-phenyl)-6-propoxy-pyridine-3,5-dicarbonitrile

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

BAS 05150492 [DBID]
MLS000035436 [DBID]
SMR000013171 [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: 501.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 257.1±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 77.7±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 236.94
ACD/KOC (pH 5.5): 1743.33
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 236.94
ACD/KOC (pH 7.4): 1743.33
Polar Surface Area: 96 Å2
Polarizability: 30.8±0.5 10-24cm3
Surface Tension: 66.2±5.0 dyne/cm
Molar Volume: 225.2±5.0 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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 1.51E-007 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):  5.285
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -12.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1541
   Biowin2 (Non-Linear Model)     :   0.0232
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5654  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1275
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9680
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 15.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  1.39E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4636 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.272 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.365E+004
      Log Koc:  4.135 

 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 = 2.115 (BCF = 130.4)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.09E+010  hours   (2.121E+009 days)
    Half-Life from Model Lake : 5.553E+011  hours   (2.314E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              17.21  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.00  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       3.02e-007       12.5         1000       
   Water     4.49            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.763           3.89e+004    0          
     Persistence Time: 7.79e+003 hr

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