ChemSpider 2D Image | 3-Amino-N-(2,5-dimethoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide | C18H19N3O3S

3-Amino-N-(2,5-dimethoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC18H19N3O3S
  • Average mass357.427 Da
  • Monoisotopic mass357.114716 Da
  • ChemSpider ID972179

More details:

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

3-Amino-N-(2,5-dimethoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(2,5-dimethoxyphenyl)-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-N-(2,5-diméthoxyphényl)-4,6-diméthylthiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-N-(2,5-dimethoxyphenyl)-4,6-dimethyl- [ACD/Index Name]
(3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(2,5-dimethoxyphenyl)carb oxamide
(3-amino-4,6-dimethylthiopheno[2,3-b]pyridin-2-yl)-N-(2,5-dimethoxyphenyl)carboxamide
332949-98-1 [RN]
MFCD01809338
NS-05686

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

BAS 02054023 [DBID]
ZINC00888449 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 499.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 255.9±28.7 °C
Index of Refraction: 1.690
Molar Refractivity: 102.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 9.79
ACD/KOC (pH 5.5): 79.88
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 136.15
ACD/KOC (pH 7.4): 1110.47
Polar Surface Area: 115 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 268.0±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-012  (Modified Grain method)
    Subcooled liquid VP: 3.58E-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):  25.25
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.589E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -17.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9269
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9542  (months      )
   Biowin4 (Primary Survey Model) :   3.4463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1248
   Biowin6 (MITI Non-Linear Model):   0.0127
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9380
 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):  4.77E-008 Pa (3.58E-010 mm Hg)
  Log Koa (Koawin est  ): 20.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  62.8 
       Octanol/air (Koa) model:  2.64E+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 = 320.3826 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.037 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    :  5110
      Log Koc:  3.708 

 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 = 1.414 (BCF = 25.95)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.28E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.648E+015  hours   (3.603E+014 days)
    Half-Life from Model Lake : 9.434E+016  hours   (3.931E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       2.83e-009       0.801        1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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