Found 917 results

Search term: MF = 'C_{21}H_{26}N_{6}OS'
ChemSpider 2D Image | 7-(4-Methyl-1-piperazinyl)-4-(4-morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine | C21H26N6OS

7-(4-Methyl-1-piperazinyl)-4-(4-morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine

  • Molecular FormulaC21H26N6OS
  • Average mass410.536 Da
  • Monoisotopic mass410.188873 Da
  • ChemSpider ID576361

More details:

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

1H-Cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine, 2,3-dihydro-7-(4-methyl-1-piperazinyl)-4-(4-morpholinyl)- [ACD/Index Name]
7-(4-Methyl-1-piperazinyl)-4-(4-morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
7-(4-Methyl-1-piperazinyl)-4-(4-morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine [ACD/IUPAC Name]
7-(4-Méthyl-1-pipérazinyl)-4-(4-morpholinyl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
4-(7-(4-methylpiperazin-1-yl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-yl)morpholine
7-(4-methylpiperazin-1-yl)-4-(morpholin-4-yl)-2,3-dihydro-1H-cyclopenta[4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
843630-39-7 [RN]

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

BAS 12457939 [DBID]
MLS000081591 [DBID]
SMR000043310 [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: 656.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.7±3.0 kJ/mol
    Flash Point: 351.0±31.5 °C
    Index of Refraction: 1.701
    Molar Refractivity: 117.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.72
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.95
    ACD/LogD (pH 7.4): 1.96
    ACD/BCF (pH 7.4): 17.24
    ACD/KOC (pH 7.4): 250.25
    Polar Surface Area: 86 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 68.8±3.0 dyne/cm
    Molar Volume: 302.5±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.09E-012  (Modified Grain method)
    Subcooled liquid VP: 1.2E-009 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):  9.945
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7582.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.308E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -17.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4563
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1550  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2259  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7210
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5034
 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):  1.6E-007 Pa (1.2E-009 mm Hg)
  Log Koa (Koawin est  ): 20.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.8 
       Octanol/air (Koa) model:  2.92E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 387.1948 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.890 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    :  2.225E+004
      Log Koc:  4.347 

 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 = 1.393 (BCF = 24.7)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.098E+016  hours   (4.577E+014 days)
    Half-Life from Model Lake : 1.198E+017  hours   (4.993E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       3.11e-010       0.663        1000       
   Water     9.27            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 5.55e+003 hr

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