ChemSpider 2D Image | Ethyl [2,2-dimethyl-5-(4-morpholinyl)-8-oxo-1,8-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-9(4H)-yl]acetate | C22H26N4O5S

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

  • Molecular FormulaC22H26N4O5S
  • Average mass458.531 Da
  • Monoisotopic mass458.162384 Da
  • ChemSpider ID1052167

More details:

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

[2,2-Diméthyl-5-(4-morpholinyl)-8-oxo-1,8-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-9(4H)-yl]acétate d'éthyle [French] [ACD/IUPAC Name]
2H-Pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine-9(4H)-acetic acid, 1,8-dihydro-2,2-dimethyl-5-(4-morpholinyl)-8-oxo-, ethyl ester [ACD/Index Name]
Ethyl [2,2-dimethyl-5-(4-morpholinyl)-8-oxo-1,8-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-9(4H)-yl]acetate [ACD/IUPAC Name]
Ethyl-[2,2-dimethyl-5-(4-morpholinyl)-8-oxo-1,8-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-9(4H)-yl]acetat [German] [ACD/IUPAC Name]
369401-68-3 [RN]
ethyl [2,2-dimethyl-5-(morpholin-4-yl)-8-oxo-1,8-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-9(4H)-yl]acetate
ethyl 2-(2,2-dimethyl-5-morpholino-8-oxo-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-9(2H,4H,8H)-yl)acetate

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 687.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.8±3.0 kJ/mol
    Flash Point: 369.5±34.3 °C
    Index of Refraction: 1.704
    Molar Refractivity: 118.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 1.67
    ACD/BCF (pH 5.5): 6.34
    ACD/KOC (pH 5.5): 68.78
    ACD/LogD (pH 7.4): 2.60
    ACD/BCF (pH 7.4): 54.34
    ACD/KOC (pH 7.4): 589.83
    Polar Surface Area: 122 Å2
    Polarizability: 47.1±0.5 10-24cm3
    Surface Tension: 58.9±7.0 dyne/cm
    Molar Volume: 306.2±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-014  (Modified Grain method)
    Subcooled liquid VP: 2.86E-011 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):  13.01
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.954E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -18.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1157
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7128  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1159
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2400
 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):  3.81E-009 Pa (2.86E-011 mm Hg)
  Log Koa (Koawin est  ): 21.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  787 
       Octanol/air (Koa) model:  3.17E+008 
   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 = 215.0267 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 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    :  1840
      Log Koc:  3.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.108 (BCF = 12.82)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.957E+017  hours   (1.232E+016 days)
    Half-Life from Model Lake : 3.226E+018  hours   (1.344E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       8.05e-010       1.19         1000       
   Water     15              4.32e+003    1000       
   Soil      84.9            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 4.14e+003 hr

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