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Search term: MF = 'C_{12}H_{7}N_{3}OS'
ChemSpider 2D Image | 3-Amino-6-(2-furyl)thieno[2,3-b]pyridine-2-carbonitrile | C12H7N3OS

3-Amino-6-(2-furyl)thieno[2,3-b]pyridine-2-carbonitrile

  • Molecular FormulaC12H7N3OS
  • Average mass241.268 Da
  • Monoisotopic mass241.030975 Da
  • ChemSpider ID810995

More details:

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

3-Amino-6-(2-furyl)thieno[2,3-b]pyridin-2-carbonitril [German] [ACD/IUPAC Name]
3-Amino-6-(2-furyl)thieno[2,3-b]pyridine-2-carbonitrile [ACD/IUPAC Name]
3-Amino-6-(2-furyl)thiéno[2,3-b]pyridine-2-carbonitrile [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carbonitrile, 3-amino-6-(2-furanyl)- [ACD/Index Name]
3-amino-6-(furan-2-yl)thieno[2,3-b]pyridine-2-carbonitrile
3-Amino-6-furan-2-yl-thieno[2,3-b]pyridine-2-carbonitrile
607696-64-0 [RN]
AC1LIG2C
AGN-PC-0JY75B
AKOS002693717
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00521849 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 509.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.0±3.0 kJ/mol
    Flash Point: 261.9±30.1 °C
    Index of Refraction: 1.741
    Molar Refractivity: 65.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.68
    ACD/LogD (pH 5.5): 2.13
    ACD/BCF (pH 5.5): 24.15
    ACD/KOC (pH 5.5): 336.33
    ACD/LogD (pH 7.4): 2.14
    ACD/BCF (pH 7.4): 25.07
    ACD/KOC (pH 7.4): 349.21
    Polar Surface Area: 104 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 85.1±5.0 dyne/cm
    Molar Volume: 162.5±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.09E-006 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):  163.2
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4787.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.824E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -11.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7059
   Biowin2 (Non-Linear Model)     :   0.9105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4487  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0506
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0811
 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):  0.000145 Pa (1.09E-006 mm Hg)
  Log Koa (Koawin est  ): 13.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0206 
       Octanol/air (Koa) model:  11.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.427 
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.6810 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.081 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.525 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.043E+004
      Log Koc:  4.310 

 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 = 1.053 (BCF = 11.3)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.289E+009  hours   (3.871E+008 days)
    Half-Life from Model Lake : 1.013E+011  hours   (4.222E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.72e-006       2.16         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

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