ChemSpider 2D Image | 3-Amino-N-[2-(4-chlorophenyl)ethyl]-6-(4-pyridinyl)thieno[2,3-b]pyridine-2-carboxamide | C21H17ClN4OS

3-Amino-N-[2-(4-chlorophenyl)ethyl]-6-(4-pyridinyl)thieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC21H17ClN4OS
  • Average mass408.904 Da
  • Monoisotopic mass408.081146 Da
  • ChemSpider ID1041171

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

3-Amino-N-[2-(4-chlorophenyl)ethyl]-6-(4-pyridinyl)thieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-[2-(4-chlorophényl)éthyl]-6-(4-pyridinyl)thiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
3-Amino-N-[2-(4-chlorphenyl)ethyl]-6-(4-pyridinyl)thieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-N-[2-(4-chlorophenyl)ethyl]-6-(4-pyridinyl)- [ACD/Index Name]
3-amino-N-[2-(4-chlorophenyl)ethyl]-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
496801-38-8 [RN]
AC1LOGFY
AGN-PC-0K2FFF
AKOS003679404
BZZDMXYJYLNJDV-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/13614750 [DBID]
ZINC01026460 [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: 693.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 373.3±31.5 °C
    Index of Refraction: 1.704
    Molar Refractivity: 115.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 600.30
    ACD/KOC (pH 5.5): 3373.89
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 611.08
    ACD/KOC (pH 7.4): 3434.51
    Polar Surface Area: 109 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 65.2±3.0 dyne/cm
    Molar Volume: 296.5±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-015  (Modified Grain method)
    Subcooled liquid VP: 3.88E-012 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):  1.958
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -19.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2470
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6108  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1022  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4868
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8209
 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):  5.17E-010 Pa (3.88E-012 mm Hg)
  Log Koa (Koawin est  ): 23.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8E+003 
       Octanol/air (Koa) model:  3.02E+010 
   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 = 210.6978 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 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    :  3.452E+006
      Log Koc:  6.538 

 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 = 2.130 (BCF = 135)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+018  hours   (5.182E+016 days)
    Half-Life from Model Lake : 1.357E+019  hours   (5.653E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       7.72e-010       1.22         1000       
   Water     4.46            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.801           3.89e+004    0          
     Persistence Time: 7.81e+003 hr

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