ChemSpider 2D Image | Methyl 3,6-diamino-5-cyanothieno[2,3-b]pyridine-2-carboxylate | C10H8N4O2S

Methyl 3,6-diamino-5-cyanothieno[2,3-b]pyridine-2-carboxylate

  • Molecular FormulaC10H8N4O2S
  • Average mass248.261 Da
  • Monoisotopic mass248.036789 Da
  • ChemSpider ID715032

More details:

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

3,6-Diamino-5-cyanothiéno[2,3-b]pyridine-2-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 3,6-diamino-5-cyanothieno[2,3-b]pyridine-2-carboxylate [ACD/IUPAC Name]
Methyl-3,6-diamino-5-cyanthieno[2,3-b]pyridin-2-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxylic acid, 3,6-diamino-5-cyano-, methyl ester [ACD/Index Name]
3,6-Diamino-5-cyano-thieno[2,3-b]pyridine-2-carboxylic acid methyl ester
336180-70-2 [RN]
methyl 3,6-diamino-5-cyanothiopheno[2,3-b]pyridine-2-carboxylate
MFCD00486988

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

BAS 01107754 [DBID]
MLS000569480 [DBID]
SMR000176480 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 512.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.8±30.1 °C
    Index of Refraction: 1.722
    Molar Refractivity: 63.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.93
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 13.36
    ACD/KOC (pH 5.5): 219.16
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 14.08
    ACD/KOC (pH 7.4): 231.10
    Polar Surface Area: 143 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 95.0±5.0 dyne/cm
    Molar Volume: 159.5±5.0 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) =  0.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-009  (Modified Grain method)
    Subcooled liquid VP: 4.95E-007 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):  3294
       log Kow used: 0.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3693e+005 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 :   2.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.371E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (KowWin est)
  Log Kaw used:  -15.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.625
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6430
   Biowin2 (Non-Linear Model)     :   0.9878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4385  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0822
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2773
 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):  6.6E-005 Pa (4.95E-007 mm Hg)
  Log Koa (Koawin est  ): 16.625
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0455 
       Octanol/air (Koa) model:  1.04E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.621 
       Mackay model           :  0.784 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1843 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  772.6
      Log Koc:  2.888 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.70 (estimated)

 Volatilization from Water:
    Henry LC:  2.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.17E+014  hours   (1.321E+013 days)
    Half-Life from Model Lake : 3.458E+015  hours   (1.441E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.28e-010       2.33         1000       
   Water     43.3            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

    Click to predict properties on the Chemicalize site


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