ChemSpider 2D Image | 3-Amino-6-(4-methoxyphenyl)-N-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide | C22H16F3N3O2S

3-Amino-6-(4-methoxyphenyl)-N-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC22H16F3N3O2S
  • Average mass443.441 Da
  • Monoisotopic mass443.091522 Da
  • ChemSpider ID882544

More details:

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

3-Amino-6-(4-methoxyphenyl)-N-phenyl-4-(trifluormethyl)thieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-6-(4-methoxyphenyl)-N-phenyl-4-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-6-(4-méthoxyphényl)-N-phényl-4-(trifluorométhyl)thiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-6-(4-methoxyphenyl)-N-phenyl-4-(trifluoromethyl)- [ACD/Index Name]
406180-20-9 [RN]
AC1LKR1U
AGN-PC-0JZILD
MCULE-6121643503
MolPort-002-239-948
RRDLEDIPKQXAJW-UHFFFAOYSA-N

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

AN-919/15527294 [DBID]
ZINC00689416 [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: 564.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.0±30.1 °C
    Index of Refraction: 1.668
    Molar Refractivity: 115.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.82
    ACD/LogD (pH 5.5): 4.92
    ACD/BCF (pH 5.5): 3229.44
    ACD/KOC (pH 5.5): 11308.84
    ACD/LogD (pH 7.4): 4.92
    ACD/BCF (pH 7.4): 3228.85
    ACD/KOC (pH 7.4): 11306.78
    Polar Surface Area: 105 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 310.2±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-014  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.1158
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -16.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2524
   Biowin2 (Non-Linear Model)     :   0.0159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4810  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1126  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3082
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6473
 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):  1.77E-009 Pa (1.33E-011 mm Hg)
  Log Koa (Koawin est  ): 21.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E+003 
       Octanol/air (Koa) model:  3.69E+008 
   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 =  62.9708 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.038 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    :  7.227E+005
      Log Koc:  5.859 

 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 = 3.043 (BCF = 1103)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.045E+015  hours   (4.354E+013 days)
    Half-Life from Model Lake :  1.14E+016  hours   (4.749E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       2.25e-007       4.08         1000       
   Water     3.12            4.32e+003    1000       
   Soil      85.8            8.64e+003    1000       
   Sediment  11.1            3.89e+004    0          
     Persistence Time: 9.15e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement