ChemSpider 2D Image | Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate | C12H14N2O2S

Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate

  • Molecular FormulaC12H14N2O2S
  • Average mass250.317 Da
  • Monoisotopic mass250.077591 Da
  • ChemSpider ID296377

More details:






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

3-amino-4,6-dimethyl-2-thieno[2,3-b]pyridinecarboxylic acid ethyl ester
3-Amino-4,6-diméthylthiéno[2,3-b]pyridine-2-carboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Amino-4,6-dimethyl-thieno[2,3-b]pyridine-2-carboxylic acid ethyl ester
Ethyl 3-amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylate [ACD/IUPAC Name]
Ethyl-3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
MFCD00124672 [MDL number]
Thieno[2,3-b]pyridine-2-carboxylic acid, 3-amino-4,6-dimethyl-, ethyl ester [ACD/Index Name]
[52505-56-3]
2-carbethoxy-3-amino-4,6-dimethylthieno [2,3-b]pyridine
2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1738/0073823 [DBID]
BAS 00779554 [DBID]
Maybridge1_006065 [DBID]
MLS000105453 [DBID]
NSC339676 [DBID]
SMR000102334 [DBID]
ZINC00051809 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 404.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 198.2±27.3 °C
Index of Refraction: 1.645
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.33
ACD/LogD (pH 5.5): 1.42
ACD/BCF (pH 5.5): 3.15
ACD/KOC (pH 5.5): 30.75
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 64.29
ACD/KOC (pH 7.4): 626.62
Polar Surface Area: 93 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 195.5±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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-007  (Modified Grain method)
    Subcooled liquid VP: 1.08E-005 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):  184.3
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15776 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.685E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -10.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6781
   Biowin2 (Non-Linear Model)     :   0.9416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4701  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2945
   Biowin6 (MITI Non-Linear Model):   0.0913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1624
 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):  0.00144 Pa (1.08E-005 mm Hg)
  Log Koa (Koawin est  ): 12.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.9337 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.636 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3891
      Log Koc:  3.590 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.199 (BCF = 15.83)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.712E+008  hours   (2.797E+007 days)
    Half-Life from Model Lake : 7.323E+009  hours   (3.051E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       1.26e-005       1.27         1000       
   Water     16.3            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.127           8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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