ChemSpider 2D Image | 3-Amino-N-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide | C17H17N3O2S

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

  • Molecular FormulaC17H17N3O2S
  • Average mass327.401 Da
  • Monoisotopic mass327.104156 Da
  • ChemSpider ID601193

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

3-Amino-N-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(4-methoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(4-méthoxyphényl)-4,6-diméthylthiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-N-(4-methoxyphenyl)-4,6-dimethyl- [ACD/Index Name]
(3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(4-methoxyphenyl)carboxamide
299464-83-8 [RN]
AC1LEP5Y
AGN-PC-0JUZDV
CHEMBL1496748
MFCD00486768 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0696/0032455 [DBID]
BAS 02054021 [DBID]
ZINC00059875 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 469.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.1±3.0 kJ/mol
    Flash Point: 237.5±28.7 °C
    Index of Refraction: 1.714
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 1.71
    ACD/BCF (pH 5.5): 5.77
    ACD/KOC (pH 5.5): 52.93
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 88.07
    ACD/KOC (pH 7.4): 807.64
    Polar Surface Area: 105 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 62.5±3.0 dyne/cm
    Molar Volume: 244.0±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) =  3.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  549.97  (Adapted Stein & Brown method)
        Melting Pt (deg C):  235.94  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.74E-012  (Modified Grain method)
        Subcooled liquid VP: 1.46E-009 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):  14.82
           log Kow used: 3.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  40.741 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.16E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.250E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.23  (KowWin est)
      Log Kaw used:  -16.054  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.284
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8093
       Biowin2 (Non-Linear Model)     :   0.9273
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0787  (months      )
       Biowin4 (Primary Survey Model) :   3.4125  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0267
       Biowin6 (MITI Non-Linear Model):   0.0089
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1319
     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):  1.95E-007 Pa (1.46E-009 mm Hg)
      Log Koa (Koawin est  ): 19.284
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  15.4 
           Octanol/air (Koa) model:  4.72E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 212.3508 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.604 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  7032
          Log Koc:  3.847 
    
     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 = 1.786 (BCF = 61.05)
           log Kow used: 3.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.905E+014  hours   (2.044E+013 days)
        Half-Life from Model Lake :  5.35E+015  hours   (2.229E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               8.20  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     8.05  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       1.02e-008       1.21         1000       
       Water     9.83            1.44e+003    1000       
       Soil      89.7            2.88e+003    1000       
       Sediment  0.43            1.3e+004     0          
         Persistence Time: 2.76e+003 hr
    
    
    
    
                        

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