ChemSpider 2D Image | 2-({4-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-piperazinyl}methyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(1H)-one | C21H24N8O2S

2-({4-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-piperazinyl}methyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(1H)-one

  • Molecular FormulaC21H24N8O2S
  • Average mass452.533 Da
  • Monoisotopic mass452.174286 Da
  • ChemSpider ID10896615

More details:






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

2-({4-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-piperazinyl}methyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
2-({4-[(5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-piperazinyl}methyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
2-({4-[(5,7-Diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-pipérazinyl}méthyl)-5,6-diméthylthiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 2-[[4-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-piperazinyl]methyl]-5,6-dimethyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.790
Molar Refractivity: 122.5±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 68.48
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.94
ACD/KOC (pH 7.4): 75.24
Polar Surface Area: 136 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 65.5±7.0 dyne/cm
Molar Volume: 289.3±7.0 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) =  -0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  746.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  327.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-018  (Modified Grain method)
    Subcooled liquid VP: 9.25E-015 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):  5.448
       log Kow used: -0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.812E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.01  (KowWin est)
  Log Kaw used:  -22.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8560
   Biowin2 (Non-Linear Model)     :   0.7073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6840  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1792  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1663
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1822
 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):  1.23E-012 Pa (9.25E-015 mm Hg)
  Log Koa (Koawin est  ): 22.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.43E+006 
       Octanol/air (Koa) model:  2.73E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.5001 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.198E+004
      Log Koc:  4.964 

 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: -0.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.15E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.799E+020  hours   (2.416E+019 days)
    Half-Life from Model Lake : 6.327E+021  hours   (2.636E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.02e-009       1.97         1000       
   Water     53.2            4.32e+003    1000       
   Soil      46.7            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr




                    

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