ChemSpider 2D Image | Thieno[3,2-b]pyridin-6-amine | C7H6N2S

Thieno[3,2-b]pyridin-6-amine

  • Molecular FormulaC7H6N2S
  • Average mass150.201 Da
  • Monoisotopic mass150.025162 Da
  • ChemSpider ID14774641

More details:

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

115063-92-8 [RN]
Thieno[3,2-b]pyridin-6-amin [German] [ACD/IUPAC Name]
Thieno[3,2-b]pyridin-6-amine [ACD/Index Name] [ACD/IUPAC Name]
Thiéno[3,2-b]pyridin-6-amine [French] [ACD/IUPAC Name]
[115063-92-8] [RN]
GS-6207
MFCD14706796 [MDL number]
THIENO(3,2-B)PYRIDIN-6-AMINE
Thieno[3,2-b]pyridin-6-amine (9CI)

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

CCRIS 4693 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 318.5±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.0±3.0 kJ/mol
    Flash Point: 146.4±22.3 °C
    Index of Refraction: 1.763
    Molar Refractivity: 44.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.52
    ACD/KOC (pH 5.5): 109.12
    ACD/LogD (pH 7.4): 1.44
    ACD/BCF (pH 7.4): 7.31
    ACD/KOC (pH 7.4): 144.32
    Polar Surface Area: 67 Å2
    Polarizability: 17.8±0.5 10-24cm3
    Surface Tension: 70.3±3.0 dyne/cm
    Molar Volume: 108.5±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000248  (Modified Grain method)
    Subcooled liquid VP: 0.00133 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):  9685
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4474e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.061E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -8.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.318
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4423
   Biowin2 (Non-Linear Model)     :   0.2629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5227  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1405
   Biowin6 (MITI Non-Linear Model):   0.0720
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1765
 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):  0.177 Pa (0.00133 mm Hg)
  Log Koa (Koawin est  ): 9.318
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.69E-005 
       Octanol/air (Koa) model:  0.000511 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000611 
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  0.0392 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1613
      Log Koc:  3.208 

 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 = 0.105 (BCF = 1.274)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.436E+006  hours   (2.265E+005 days)
    Half-Life from Model Lake :  5.93E+007  hours   (2.471E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00166         1.28         1000       
   Water     40.2            900          1000       
   Soil      59.7            1.8e+003     1000       
   Sediment  0.0858          8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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