ChemSpider 2D Image | 1-(3-amino-4,6-dimethyl-2-thieno[2,3-b]pyridinyl)ethanone | C11H12N2OS

1-(3-amino-4,6-dimethyl-2-thieno[2,3-b]pyridinyl)ethanone

  • Molecular FormulaC11H12N2OS
  • Average mass220.291 Da
  • Monoisotopic mass220.067032 Da
  • ChemSpider ID608272

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

1-(3-amino-4,6-dimethyl-2-thieno[2,3-b]pyridinyl)ethanone
1-(3-AMINO-4,6-DIMETHYLTHIENO(2,3-B)PYRIDIN-2-YL)ETHANONE
1-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)ethan-1-one
1-(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)ethanon [German] [ACD/IUPAC Name]
1-(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)ethanone [ACD/IUPAC Name]
1-(3-Amino-4,6-diméthylthiéno[2,3-b]pyridin-2-yl)éthanone [French] [ACD/IUPAC Name]
1-{3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl}ethan-1-one
1-{3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl}ethanone
52505-42-7 [RN]
Ethanone, 1-(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00124719 [DBID]
BAS 02053987 [DBID]
MLS000551049 [DBID]
SMR000177296 [DBID]
ZINC00075107 [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: 397.9±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.8±3.0 kJ/mol
    Flash Point: 194.4±26.5 °C
    Index of Refraction: 1.670
    Molar Refractivity: 64.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.38
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.22
    ACD/KOC (pH 5.5): 15.91
    ACD/LogD (pH 7.4): 2.15
    ACD/BCF (pH 7.4): 23.76
    ACD/KOC (pH 7.4): 309.08
    Polar Surface Area: 84 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 57.2±3.0 dyne/cm
    Molar Volume: 172.6±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-006  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  955.3
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95350 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.702E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -10.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5251
   Biowin2 (Non-Linear Model)     :   0.2099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4052  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1084
   Biowin6 (MITI Non-Linear Model):   0.0301
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7522
 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):  0.00335 Pa (2.51E-005 mm Hg)
  Log Koa (Koawin est  ): 12.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000896 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0314 
       Mackay model           :  0.0669 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.3740 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0491 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1257
      Log Koc:  3.099 

 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 = -0.138 (BCF = 0.7281)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.966E+009  hours   (1.236E+008 days)
    Half-Life from Model Lake : 3.235E+010  hours   (1.348E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       3.12e-006       1.28         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.33e+003 hr

    Click to predict properties on the Chemicalize site


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