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ChemSpider 2D Image | CHEMBRDG-BB 5251219 | C12H15N3OS

CHEMBRDG-BB 5251219

  • Molecular FormulaC12H15N3OS
  • Average mass249.332 Da
  • Monoisotopic mass249.093582 Da
  • ChemSpider ID656152

More details:

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

312915-90-5 [RN]
3-Amino-5-ethyl-4,6-dimethylthieno[2,3-b]pyridin-2-carboxamid [German] [ACD/IUPAC Name]
3-Amino-5-ethyl-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide [ACD/IUPAC Name]
3-Amino-5-éthyl-4,6-diméthylthiéno[2,3-b]pyridine-2-carboxamide [French] [ACD/IUPAC Name]
CHEMBRDG-BB 5251219
Thieno[2,3-b]pyridine-2-carboxamide, 3-amino-5-ethyl-4,6-dimethyl- [ACD/Index Name]
MFCD00435826 [MDL number]

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

CBDivE_008071 [DBID]
ZINC00199013 [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: 454.2±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.4±3.0 kJ/mol
    Flash Point: 228.5±27.3 °C
    Index of Refraction: 1.682
    Molar Refractivity: 72.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.64
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 9.57
    ACD/KOC (pH 7.4): 145.79
    Polar Surface Area: 110 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 62.1±3.0 dyne/cm
    Molar Volume: 192.6±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-007 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):  542.8
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29013 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.499E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -14.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7693
   Biowin2 (Non-Linear Model)     :   0.8791
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2345  (months      )
   Biowin4 (Primary Survey Model) :   3.3795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0330
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9545
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 16.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  5.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.3733 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.631 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4575
      Log Koc:  3.660 

 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 = 0.781 (BCF = 6.045)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.541E+012  hours   (3.975E+011 days)
    Half-Life from Model Lake : 1.041E+014  hours   (4.337E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       5.84e-009       1.26         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

    Click to predict properties on the Chemicalize site


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