ChemSpider 2D Image | 9-(4-Ethoxyphenyl)-2,2-dimethyl-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(9H)-one | C26H28N4O4S

9-(4-Ethoxyphenyl)-2,2-dimethyl-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(9H)-one

  • Molecular FormulaC26H28N4O4S
  • Average mass492.590 Da
  • Monoisotopic mass492.183136 Da
  • ChemSpider ID3751494

More details:






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

2H-Pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(9H)-one, 9-(4-ethoxyphenyl)-1,4-dihydro-2,2-dimethyl-5-(4-morpholinyl)- [ACD/Index Name]
9-(4-Ethoxyphenyl)-2,2-dimethyl-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(9H)-on [German] [ACD/IUPAC Name]
9-(4-Ethoxyphenyl)-2,2-dimethyl-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(9H)-one [ACD/IUPAC Name]
9-(4-Éthoxyphényl)-2,2-diméthyl-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-8(9H)-one [French] [ACD/IUPAC Name]
840496-24-4 [RN]
9-(4-ethoxyphenyl)-2,2-dimethyl-5-(morpholin-4-yl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(9H)-one
9-(4-ethoxyphenyl)-2,2-dimethyl-5-morpholino-4,9-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(2H)-one

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 732.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.4 mmHg at 25°C
    Enthalpy of Vaporization: 106.9±3.0 kJ/mol
    Flash Point: 396.6±35.7 °C
    Index of Refraction: 1.705
    Molar Refractivity: 133.9±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 190.56
    ACD/KOC (pH 5.5): 1189.61
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 415.97
    ACD/KOC (pH 7.4): 2596.86
    Polar Surface Area: 105 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 55.9±7.0 dyne/cm
    Molar Volume: 344.6±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) =  4.69
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  662.56  (Adapted Stein & Brown method)
        Melting Pt (deg C):  288.53  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.98E-015  (Modified Grain method)
        Subcooled liquid VP: 1.66E-012 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):  0.07945
           log Kow used: 4.69 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  15.563 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.24E-020  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.615E-014 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  4.69  (KowWin est)
      Log Kaw used:  -18.295  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  22.985
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1741
       Biowin2 (Non-Linear Model)     :   0.0001
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.4392  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8901  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3823
       Biowin6 (MITI Non-Linear Model):   0.0002
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.6415
     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):  2.21E-010 Pa (1.66E-012 mm Hg)
      Log Koa (Koawin est  ): 22.985
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.36E+004 
           Octanol/air (Koa) model:  2.37E+010 
       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 = 214.6004 E-12 cm3/molecule-sec
          Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.598 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    :  1.3E+004
          Log Koc:  4.114 
    
     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 = 2.909 (BCF = 810.2)
           log Kow used: 4.69 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.048E+017  hours   (4.366E+015 days)
        Half-Life from Model Lake : 1.143E+018  hours   (4.763E+016 days)
    
     Removal In Wastewater Treatment:
        Total removal:              65.52  percent
        Total biodegradation:        0.59  percent
        Total sludge adsorption:    64.93  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       2.15e-008       1.2          1000       
       Water     3.36            4.32e+003    1000       
       Soil      88.6            8.64e+003    1000       
       Sediment  8.04            3.89e+004    0          
         Persistence Time: 8.84e+003 hr
    
    
    
    
                        

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