ChemSpider 2D Image | 3-Amino-N-(3-fluorophenyl)-6-(2-thienyl)thieno[2,3-b]pyridine-2-carboxamide | C18H12FN3OS2

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

  • Molecular FormulaC18H12FN3OS2
  • Average mass369.436 Da
  • Monoisotopic mass369.040588 Da
  • ChemSpider ID2538250

More details:

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

3-Amino-N-(3-fluorophenyl)-6-(2-thienyl)thieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(3-fluorophényl)-6-(2-thiényl)thiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
3-amino-N-(3-fluorophenyl)-6-thiophen-2-ylthieno[2,3-b]pyridine-2-carboxamide
3-Amino-N-(3-fluorphenyl)-6-(2-thienyl)thieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-N-(3-fluorophenyl)-6-(2-thienyl)- [ACD/Index Name]
3-amino-N-(3-fluorophenyl)-6-(thiophen-2-yl)thieno[2,3-b]pyridine-2-carboxamide
DZ9

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

EU-0014464 [DBID]
NCGC00100444-01 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 520.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.4±30.1 °C
Index of Refraction: 1.770
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.32
ACD/LogD (pH 5.5): 4.15
ACD/BCF (pH 5.5): 826.47
ACD/KOC (pH 5.5): 4174.05
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 889.13
ACD/KOC (pH 7.4): 4490.53
Polar Surface Area: 124 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 71.9±3.0 dyne/cm
Molar Volume: 246.4±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-013  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  2.495
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.9833 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.864E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -16.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2619
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7867  (months      )
   Biowin4 (Primary Survey Model) :   3.4252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3266
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8685
 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):  7.55E-009 Pa (5.66E-011 mm Hg)
  Log Koa (Koawin est  ): 20.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  398 
       Octanol/air (Koa) model:  2.84E+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 = 229.1341 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.560 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    :  1.224E+005
      Log Koc:  5.088 

 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 = 2.255 (BCF = 179.8)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.708E+014  hours   (3.212E+013 days)
    Half-Life from Model Lake : 8.408E+015  hours   (3.504E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              23.33  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.06  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       1.94e-007       1.12         1000       
   Water     8.69            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.76            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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