ChemSpider 2D Image | 3-Amino-N-benzyl-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide | C21H16FN3OS

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

  • Molecular FormulaC21H16FN3OS
  • Average mass377.435 Da
  • Monoisotopic mass377.099823 Da
  • ChemSpider ID867828

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

3-Amino-N-benzyl-6-(4-fluorophenyl)thieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-benzyl-6-(4-fluorophényl)thiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-benzyl-6-(4-fluorphenyl)thieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-6-(4-fluorophenyl)-N-(phenylmethyl)- [ACD/Index Name]
625370-32-3 [RN]
AC1LJOWK
AGN-PC-0JZ8M1
AKOS003682581
BWLGXMWRUZJYCZ-UHFFFAOYSA-N
MCULE-8839440229
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/13615650 [DBID]
ZINC00661630 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point: 654.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.9±31.5 °C
    Index of Refraction: 1.697
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 3.99
    ACD/BCF (pH 5.5): 627.66
    ACD/KOC (pH 5.5): 3453.41
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 658.32
    ACD/KOC (pH 7.4): 3622.11
    Polar Surface Area: 96 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 279.1±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) =  3.93

 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):  9.52E-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):  1.861
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.415 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.63E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.541E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -16.452  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.382
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1376
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7910  (months      )
   Biowin4 (Primary Survey Model) :   3.4186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3897
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8485
 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  ): 20.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  567 
       Octanol/air (Koa) model:  5.92E+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 = 174.6721 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 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    :  1.872E+006
      Log Koc:  6.272 

 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 = 2.325 (BCF = 211.5)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  8.63E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.318E+015  hours   (5.492E+013 days)
    Half-Life from Model Lake : 1.438E+016  hours   (5.991E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       1.65e-007       1.47         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  2.17            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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