ChemSpider 2D Image | 3-Amino-N-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide | C23H19N3O5S

3-Amino-N-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC23H19N3O5S
  • Average mass449.479 Da
  • Monoisotopic mass449.104553 Da
  • ChemSpider ID867677

More details:






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

3-Amino-N-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)thieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(1,3-benzodioxol-5-yl)-6-(3,4-diméthoxyphényl)thiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-N-1,3-benzodioxol-5-yl-6-(3,4-dimethoxyphenyl)- [ACD/Index Name]
497864-02-5 [RN]
AC1LJOJM
AGN-PC-0JZ8I3
AKOS000666261
LAHQLZZJTWYJRM-UHFFFAOYSA-N
MolPort-000-716-684
More...

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

AM-807/13615079 [DBID]
BAS 06900936 [DBID]
ZINC00661389 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 600.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 316.9±31.5 °C
Index of Refraction: 1.722
Molar Refractivity: 123.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 202.49
ACD/KOC (pH 5.5): 1525.92
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 217.41
ACD/KOC (pH 7.4): 1638.41
Polar Surface Area: 133 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 311.9±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-016  (Modified Grain method)
    Subcooled liquid VP: 2.97E-013 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):  69.93
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1617.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.038E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -19.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0791
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8831  (months      )
   Biowin4 (Primary Survey Model) :   3.4311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1825
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1450
 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):  3.96E-011 Pa (2.97E-013 mm Hg)
  Log Koa (Koawin est  ): 21.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.58E+004 
       Octanol/air (Koa) model:  3.39E+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 = 455.3644 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.912 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   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    :  3504
      Log Koc:  3.545 

 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 = 0.501 (BCF = 3.168)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.93E+018  hours   (8.044E+016 days)
    Half-Life from Model Lake : 2.106E+019  hours   (8.775E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       3.93e-008       0.51         1000       
   Water     33.3            1.44e+003    1000       
   Soil      66.6            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.53e+003 hr




                    

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