Found 259 results

Search term: MF = 'C_{23}H_{23}N_{5}S'
ChemSpider 2D Image | 6-Methyl-5-(4-methylphenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]thieno[2,3-d]pyrimidine | C23H23N5S

6-Methyl-5-(4-methylphenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]thieno[2,3-d]pyrimidine

  • Molecular FormulaC23H23N5S
  • Average mass401.527 Da
  • Monoisotopic mass401.167419 Da
  • ChemSpider ID1071961

More details:

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

6-Methyl-5-(4-methylphenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]thieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
6-Methyl-5-(4-methylphenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]thieno[2,3-d]pyrimidine [ACD/IUPAC Name]
6-Méthyl-5-(4-méthylphényl)-4-[4-(2-pyridinyl)-1-pipérazinyl]thiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine, 6-methyl-5-(4-methylphenyl)-4-[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
1-[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]-4-(pyridin-2-yl)piperazine
670271-00-8 [RN]
6-methyl-4-(4-(pyridin-2-yl)piperazin-1-yl)-5-(p-tolyl)thieno[2,3-d]pyrimidine
6-methyl-5-(4-methylphenyl)-4-(4-(2-pyridyl)piperazinyl)thiopheno[2,3-d]pyrimidine
6-methyl-5-(4-methylphenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine
MFCD03762590

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 613.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.1±3.0 kJ/mol
    Flash Point: 324.8±31.5 °C
    Index of Refraction: 1.673
    Molar Refractivity: 119.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.59
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 4.60
    ACD/KOC (pH 5.5): 19.83
    ACD/LogD (pH 7.4): 3.44
    ACD/BCF (pH 7.4): 135.29
    ACD/KOC (pH 7.4): 582.84
    Polar Surface Area: 73 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 60.2±3.0 dyne/cm
    Molar Volume: 318.0±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-012  (Modified Grain method)
    Subcooled liquid VP: 5.28E-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):  0.01669
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.89084 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.091E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -14.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1006
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4384  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5366  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4498
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7550
 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):  7.04E-008 Pa (5.28E-010 mm Hg)
  Log Koa (Koawin est  ): 20.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  42.6 
       Octanol/air (Koa) model:  4.14E+007 
   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 = 274.9705 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.007 Min
   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    :  8.646E+005
      Log Koc:  5.937 

 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 = 4.037 (BCF = 1.09e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.723E+012  hours   (2.385E+011 days)
    Half-Life from Model Lake : 6.243E+013  hours   (2.601E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       5.72e-007       0.934        1000       
   Water     1.04            4.32e+003    1000       
   Soil      58.6            8.64e+003    1000       
   Sediment  40.3            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

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