ChemSpider 2D Image | 3-Amino-N-(3-chlorophenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide | C18H17ClN4OS

3-Amino-N-(3-chlorophenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide

  • Molecular FormulaC18H17ClN4OS
  • Average mass372.872 Da
  • Monoisotopic mass372.081146 Da
  • ChemSpider ID4965385

More details:

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

3-Amino-N-(3-chlorophenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(3-chlorophényl)-6-méthyl-5,6,7,8-tétrahydrothiéno[2,3-b][1,6]naphtyridine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-(3-chlorphenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b][1,6]naphthyridin-2-carboxamid [German] [ACD/IUPAC Name]
Thieno[2,3-b][1,6]naphthyridine-2-carboxamide, 3-amino-N-(3-chlorophenyl)-5,6,7,8-tetrahydro-6-methyl- [ACD/Index Name]
3-Amino-6-methyl-5,6,7,8-tetrahydro-thieno[2,3-b][1,6]naphthyridine-2-carboxylic acid (3-chloro-phenyl)-amide
3-amino-N-(3-chlorophenyl)-6-methyl-5,6,7,8-tetrahydrothieno[2,3-b]-1,6-naphthyridine-2-carboxamide
3-amino-N-(3-chlorophenyl)-6-methyl-7,8-dihydro-5H-thieno[2,3-b][1,6]naphthyridine-2-carboxamide
902495-74-3 [RN]
AC1O5T0W
AGN-PC-0LTTVU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/43303234 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 512.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.8±30.1 °C
    Index of Refraction: 1.749
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 4.38
    ACD/KOC (pH 5.5): 32.09
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 141.01
    ACD/KOC (pH 7.4): 1032.19
    Polar Surface Area: 99 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 74.2±3.0 dyne/cm
    Molar Volume: 257.2±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.5E-010 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):  62.67
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  393.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.773E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -18.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2134
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6498  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5570
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2926
 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):  2E-008 Pa (1.5E-010 mm Hg)
  Log Koa (Koawin est  ): 20.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  150 
       Octanol/air (Koa) model:  1.5E+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 = 296.5184 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.972 Min
   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    :  4.557E+004
      Log Koc:  4.659 

 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 = 0.973 (BCF = 9.407)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.913E+017  hours   (7.971E+015 days)
    Half-Life from Model Lake : 2.087E+018  hours   (8.695E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       2.34e-010       0.866        1000       
   Water     18.9            4.32e+003    1000       
   Soil      81              8.64e+003    1000       
   Sediment  0.0967          3.89e+004    0          
     Persistence Time: 3.51e+003 hr

    Click to predict properties on the Chemicalize site


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