ChemSpider 2D Image | 3-Amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonitrile | C10H9N3S

3-Amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonitrile

  • Molecular FormulaC10H9N3S
  • Average mass203.264 Da
  • Monoisotopic mass203.051712 Da
  • ChemSpider ID529270

More details:

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

3-AMINO-4,6-DIMETHYL-THIENO(2,3-B)PYRIDINE-2-CARBONITRILE
3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-carbonitril [German] [ACD/IUPAC Name]
3-amino-4,6-dimethyl-thieno[2,3-b]pyridine-2-carbonitrile
3-Amino-4,6-dimethylthieno[2,3-b]pyridine-2-carbonitrile [ACD/IUPAC Name]
3-Amino-4,6-diméthylthiéno[2,3-b]pyridine-2-carbonitrile [French] [ACD/IUPAC Name]
52505-57-4 [RN]
MFCD00124851 [MDL number]
Thieno[2,3-b]pyridine-2-carbonitrile, 3-amino-4,6-dimethyl- [ACD/Index Name]
3-Amino-2-cyano-4,6-dimethylthieno[2,3-b]pyridine
3-amino-4,6-dimethyl-2-cyanothieno [2,3-b]pyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32658044 [DBID]
BAS 00779504 [DBID]
BIM-0016428.P001 [DBID]
CBMicro_016526 [DBID]
EU-0084196 [DBID]
ZINC00050373 [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: 419.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.5±28.7 °C
Index of Refraction: 1.680
Molar Refractivity: 57.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 2.95
ACD/KOC (pH 5.5): 42.24
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 20.98
ACD/KOC (pH 7.4): 300.26
Polar Surface Area: 91 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 71.0±5.0 dyne/cm
Molar Volume: 152.6±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.38E-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):  280.7
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8705.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -10.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8334
   Biowin2 (Non-Linear Model)     :   0.9823
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2438  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1125
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2807
 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):  0.00317 Pa (2.38E-005 mm Hg)
  Log Koa (Koawin est  ): 12.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000945 
       Octanol/air (Koa) model:  0.668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.033 
       Mackay model           :  0.0703 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.0853 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.923 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0517 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2671
      Log Koc:  3.427 

 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 = 1.023 (BCF = 10.55)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.351E+008  hours   (2.229E+007 days)
    Half-Life from Model Lake : 5.837E+009  hours   (2.432E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       1.44e-005       1.85         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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