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Search term: GCLBEAOIOHIRFO-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 3-Amino-4,6-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide | C14H14N4OS2

3-Amino-4,6-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide

  • Molecular FormulaC14H14N4OS2
  • Average mass318.417 Da
  • Monoisotopic mass318.060913 Da
  • ChemSpider ID756221

More details:

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

3-Amino-4,6-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-4,6-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-4,6-diméthyl-N-(5-méthyl-1,3-thiazol-2-yl)thiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-4,6-dimethyl-N-(5-methyl-2-thiazolyl)- [ACD/Index Name]
3-amino-4,6-dimethyl-N-(5-methylthiazol-2-yl)thieno[2,3-b]pyridine-2-carboxamide
3-Amino-4,6-dimethyl-thieno[2,3-b]pyridine-2-carboxylic acid (5-methyl-thiazol-2-yl)-amide

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

ASN 02054045 [DBID]
MLS000120989 [DBID]
SMR000118402 [DBID]
ZINC00422680 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.763
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.18
ACD/KOC (pH 5.5): 10.85
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 10.98
Polar Surface Area: 137 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 218.9±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.26E-012  (Modified Grain method)
    Subcooled liquid VP: 1.54E-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):  10.95
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  456.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.160E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -17.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7364
   Biowin2 (Non-Linear Model)     :   0.7316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0818  (months      )
   Biowin4 (Primary Survey Model) :   3.2798  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1254
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3158
 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):  2.05E-007 Pa (1.54E-009 mm Hg)
  Log Koa (Koawin est  ): 21.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.6 
       Octanol/air (Koa) model:  5.78E+008 
   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 = 202.3199 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.634 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    :  8675
      Log Koc:  3.938 

 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 = 1.952 (BCF = 89.61)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.653E+016  hours   (1.522E+015 days)
    Half-Life from Model Lake : 3.985E+017  hours   (1.66E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       1.25e-010       1.27         1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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