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Search term: LFFFDWLMRDSMPY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-Amino-6-(4-fluorophenyl)-N-(2-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide | C21H16FN3OS

3-Amino-6-(4-fluorophenyl)-N-(2-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID867827

More details:

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

3-Amino-6-(4-fluorophenyl)-N-(2-methylphenyl)thieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-6-(4-fluorophényl)-N-(2-méthylphényl)thiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-6-(4-fluorphenyl)-N-(2-methylphenyl)thieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-6-(4-fluorophenyl)-N-(2-methylphenyl)- [ACD/Index Name]
625370-12-9 [RN]
AC1LJOWH
AGN-PC-0JZ8M0
AKOS003682370
LFFFDWLMRDSMPY-UHFFFAOYSA-N
MCULE-7317589364
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/13615649 [DBID]
ZINC00661629 [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: 529.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.4±3.0 kJ/mol
    Flash Point: 273.9±30.1 °C
    Index of Refraction: 1.728
    Molar Refractivity: 108.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.43
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 880.72
    ACD/KOC (pH 5.5): 4433.85
    ACD/LogD (pH 7.4): 4.19
    ACD/BCF (pH 7.4): 900.13
    ACD/KOC (pH 7.4): 4531.59
    Polar Surface Area: 96 Å2
    Polarizability: 43.1±0.5 10-24cm3
    Surface Tension: 63.8±3.0 dyne/cm
    Molar Volume: 273.2±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.53E-014  (Modified Grain method)
    Subcooled liquid VP: 3.97E-011 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):  1.615
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.931E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -15.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2111
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6941  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3008
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3357
 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):  5.29E-009 Pa (3.97E-011 mm Hg)
  Log Koa (Koawin est  ): 19.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  567 
       Octanol/air (Koa) model:  2.03E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.8545 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.732E+005
      Log Koc:  5.572 

 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 = 2.381 (BCF = 240.3)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  2.96E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.843E+014  hours   (1.601E+013 days)
    Half-Life from Model Lake : 4.192E+015  hours   (1.747E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       2.03e-007       1.46         1000       
   Water     4.05            4.32e+003    1000       
   Soil      94.2            8.64e+003    1000       
   Sediment  1.74            3.89e+004    0          
     Persistence Time: 8.11e+003 hr

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