ChemSpider 2D Image | 3-AMINO-4,6-DIMETHYLTHIENO(2,3-B)PYRIDINE-2-CARBOXYLIC ACID | C10H10N2O2S

3-AMINO-4,6-DIMETHYLTHIENO(2,3-B)PYRIDINE-2-CARBOXYLIC ACID

  • Molecular FormulaC10H10N2O2S
  • Average mass222.264 Da
  • Monoisotopic mass222.046295 Da
  • ChemSpider ID588726

More details:

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

3-AMINO-4,6-DIMETHYLTHIENO(2,3-B)PYRIDINE-2-CARBOXYLIC ACID
3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-carbonsäure [German] [ACD/IUPAC Name]
3-Amino-4,6-dimethylthieno[2,3-b]pyridine-2-carboxylic acid [ACD/IUPAC Name]
58327-76-7 [RN]
884240-57-7 [RN]
Acide 3-amino-4,6-diméthylthiéno[2,3-b]pyridine-2-carboxylique [French] [ACD/IUPAC Name]
Thieno[2,3-b]pyridine-2-carboxylic acid, 3-amino-4,6-dimethyl- [ACD/Index Name]
[58327-76-7] [RN]
3-amino-4,6-dimethyl-2-thieno[5,4-b]pyridinecarboxylic acid
3-Amino-4,6-dimethylthieno [2,3-b]pyridine-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

533S47APHU [DBID]
MFCD01085687 [DBID]
A2021/0084804 [DBID]
AM-807/25050004 [DBID]
BAS 02053989 [DBID]
UNII:533S47APHU [DBID]
UNII-533S47APHU [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: 450.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.7±3.0 kJ/mol
    Flash Point: 226.1±28.7 °C
    Index of Refraction: 1.731
    Molar Refractivity: 61.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): -0.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.68
    ACD/LogD (pH 7.4): -0.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.34
    Polar Surface Area: 104 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 74.7±3.0 dyne/cm
    Molar Volume: 153.6±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.34E-008  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  628.3
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.347E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -12.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.898
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.8209
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5112  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3613
   Biowin6 (MITI Non-Linear Model):   0.1259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0151
 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):  0.000432 Pa (3.24E-006 mm Hg)
  Log Koa (Koawin est  ): 14.898
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00694 
       Octanol/air (Koa) model:  194 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.201 
       Mackay model           :  0.357 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.7920 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.3
      Log Koc:  2.596 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.694E+011  hours   (1.123E+010 days)
    Half-Life from Model Lake : 2.939E+012  hours   (1.225E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       4.1e-008        1.28         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


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