ChemSpider 2D Image | Methyl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate | C12H14N2O2S

Methyl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate

  • Molecular FormulaC12H14N2O2S
  • Average mass250.317 Da
  • Monoisotopic mass250.077591 Da
  • ChemSpider ID690443

More details:






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

3-Amino-4,5,6-triméthylthiéno[2,3-b]pyridine-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
3-Amino-4,5,6-trimethyl-thieno[2,3-b]pyridine-2-carboxylic acid methyl ester
Methyl 3-amino-4,5,6-trimethylthieno[2,3-b]pyridine-2-carboxylate [ACD/IUPAC Name]
Methyl-3-amino-4,5,6-trimethylthieno[2,3-b]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxylic acid, 3-amino-4,5,6-trimethyl-, methyl ester [ACD/Index Name]
319491-25-3 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI)
METHYL3-AMINO-4,5,6-TRIMETHYLTHIENO[2,3-B]PYRIDINE-2-CARBOXYLATE
MFCD00440677 [MDL number]

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

AE-848/07783059 [DBID]
BAS 00635055 [DBID]
CBDivE_008184 [DBID]
ZINC00289325 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 417.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.2±27.3 °C
Index of Refraction: 1.648
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 1.79
ACD/KOC (pH 5.5): 16.40
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 56.68
ACD/KOC (pH 7.4): 519.09
Polar Surface Area: 93 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 195.3±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-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):  165.1
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16205 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 :   1.14E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.080E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -10.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7328
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4267  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4016  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2783
   Biowin6 (MITI Non-Linear Model):   0.0731
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4648
 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  ): 12.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00208 
       Octanol/air (Koa) model:  1.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.07 
       Mackay model           :  0.143 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.6256 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 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    :  3561
      Log Koc:  3.552 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.243 (BCF = 17.48)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.126E+008  hours   (3.386E+007 days)
    Half-Life from Model Lake : 8.864E+009  hours   (3.693E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.15  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  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       1.03e-005       1.28         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.135           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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