ChemSpider 2D Image | 2,2-Dimethyl-8-(3-methylbutoxy)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine | C23H30N4O3S

2,2-Dimethyl-8-(3-methylbutoxy)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine

  • Molecular FormulaC23H30N4O3S
  • Average mass442.574 Da
  • Monoisotopic mass442.203857 Da
  • ChemSpider ID3786160

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

2,2-Dimethyl-8-(3-methylbutoxy)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
2,2-Dimethyl-8-(3-methylbutoxy)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine [ACD/IUPAC Name]
2,2-Diméthyl-8-(3-méthylbutoxy)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
2H-Pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine, 1,4-dihydro-2,2-dimethyl-8-(3-methylbutoxy)-5-(4-morpholinyl)- [ACD/Index Name]
2,2-dimethyl-8-(3-methylbutoxy)-5-(morpholin-4-yl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
2,2-dimethyl-8-(3-methylbutoxy)-5-morpholin-4-yl-1,2-dihydro-4H-pyrano[4'',3''-5',4']pyridino[3',2'-5,4]thiopheno[3,2-d]pyrimidine
2,2-Dimethyl-8-(3-methyl-butoxy)-5-morpholin-4-yl-1,4-dihydro-2H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluorene
8-(isopentyloxy)-2,2-dimethyl-5-morpholino-2,4-dihydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidine
840476-21-3 [RN]
AC1NELPM
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3960/0168751 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 641.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 341.8±31.5 °C
    Index of Refraction: 1.616
    Molar Refractivity: 124.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 539.56
    ACD/KOC (pH 5.5): 3099.61
    ACD/LogD (pH 7.4): 3.92
    ACD/BCF (pH 7.4): 565.57
    ACD/KOC (pH 7.4): 3249.06
    Polar Surface Area: 98 Å2
    Polarizability: 49.4±0.5 10-24cm3
    Surface Tension: 53.1±3.0 dyne/cm
    Molar Volume: 356.8±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  552.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.58E-012  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  0.006965
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.502E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -13.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5151
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3897  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7381  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4315
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4052
 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):  1.71E-007 Pa (1.28E-009 mm Hg)
  Log Koa (Koawin est  ): 18.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.6 
       Octanol/air (Koa) model:  9.84E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 298.4868 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.801 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    :  2503
      Log Koc:  3.398 

 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 = 3.147 (BCF = 1404)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.019E+012  hours   (8.413E+010 days)
    Half-Life from Model Lake : 2.203E+013  hours   (9.178E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.70  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.02  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       9.63e-007       0.86         1000       
   Water     2.9             4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  14.1            3.89e+004    0          
     Persistence Time: 9.47e+003 hr

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