ChemSpider 2D Image | (3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)[4-(2-pyrimidinyl)-1-piperazinyl]methanone | C18H20N6OS

(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)[4-(2-pyrimidinyl)-1-piperazinyl]methanone

  • Molecular FormulaC18H20N6OS
  • Average mass368.456 Da
  • Monoisotopic mass368.141937 Da
  • ChemSpider ID573887

More details:

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

(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)[4-(2-pyrimidinyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
(3-Amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)[4-(2-pyrimidinyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3-Amino-4,6-diméthylthiéno[2,3-b]pyridin-2-yl)[4-(2-pyrimidinyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)[4-(pyrimidin-2-yl)piperazin-1-yl]methanone
Methanone, (3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)[4-(2-pyrimidinyl)-1-piperazinyl]- [ACD/Index Name]
(3-amino-4,6-dimethylthieno[2,3-b]pyridin-2-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
371117-71-4 [RN]
4,6-dimethyl-2-{[4-(2-pyrimidinyl)-1-piperazinyl]carbonyl}thieno[2,3-b]pyridin-3-amine

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

MLS000039189 [DBID]
SMR000041025 [DBID]
ZINC02313763 [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: 650.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.8±3.0 kJ/mol
    Flash Point: 347.1±34.3 °C
    Index of Refraction: 1.705
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.59
    ACD/LogD (pH 5.5): 0.24
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.00
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 11.73
    ACD/KOC (pH 7.4): 174.29
    Polar Surface Area: 116 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 74.5±3.0 dyne/cm
    Molar Volume: 267.9±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-012  (Modified Grain method)
    Subcooled liquid VP: 6.3E-010 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):  307.2
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.758 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.387E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -16.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4526
   Biowin2 (Non-Linear Model)     :   0.0753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7913  (months      )
   Biowin4 (Primary Survey Model) :   2.9881  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3052
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6898
 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):  8.4E-008 Pa (6.3E-010 mm Hg)
  Log Koa (Koawin est  ): 18.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  35.7 
       Octanol/air (Koa) model:  3.61E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 263.3477 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.243 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7132
      Log Koc:  3.853 

 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 = 0.375 (BCF = 2.373)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.695E+015  hours   (1.123E+014 days)
    Half-Life from Model Lake :  2.94E+016  hours   (1.225E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       9.05e-009       0.975        1000       
   Water     36.7            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  0.0895          1.3e+004     0          
     Persistence Time: 1.44e+003 hr

    Click to predict properties on the Chemicalize site


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