ChemSpider 2D Image | N-(2-Methoxyethyl)-2,2-dimethyl-10-(methylsulfanyl)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine | C22H29N5O3S2

N-(2-Methoxyethyl)-2,2-dimethyl-10-(methylsulfanyl)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine

  • Molecular FormulaC22H29N5O3S2
  • Average mass475.627 Da
  • Monoisotopic mass475.171173 Da
  • ChemSpider ID3044134

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-amine, 1,4-dihydro-N-(2-methoxyethyl)-2,2-dimethyl-10-(methylthio)-5-(4-morpholinyl)- [ACD/Index Name]
N-(2-Methoxyethyl)-2,2-dimethyl-10-(methylsulfanyl)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amin [German] [ACD/IUPAC Name]
N-(2-Methoxyethyl)-2,2-dimethyl-10-(methylsulfanyl)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-amine [ACD/IUPAC Name]
N-(2-Méthoxyéthyl)-2,2-diméthyl-10-(méthylsulfanyl)-5-(4-morpholinyl)-1,4-dihydro-2H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thiéno[3,2-d]pyrimidin-8-amine [French] [ACD/IUPAC Name]
843630-19-3 [RN]
AC1MXLLU
AGN-PC-0L0HVT
AKOS005481951
MCULE-5900577727
MolPort-002-599-363
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 745.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.6±3.0 kJ/mol
    Flash Point: 404.5±35.7 °C
    Index of Refraction: 1.679
    Molar Refractivity: 130.3±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 142.87
    ACD/KOC (pH 5.5): 1109.31
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 195.15
    ACD/KOC (pH 7.4): 1515.20
    Polar Surface Area: 135 Å2
    Polarizability: 51.6±0.5 10-24cm3
    Surface Tension: 71.8±5.0 dyne/cm
    Molar Volume: 344.9±5.0 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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.68E-013  (Modified Grain method)
    Subcooled liquid VP: 6.33E-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):  0.1908
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  870.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.98E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.510E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -18.691  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.2438
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4952  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8389
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8570
 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):  8.44E-009 Pa (6.33E-011 mm Hg)
  Log Koa (Koawin est  ): 21.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  355 
       Octanol/air (Koa) model:  1.42E+009 
   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 = 324.0373 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.766 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    :  910.5
      Log Koc:  2.959 

 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 = 1.662 (BCF = 45.97)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.98E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.564E+017  hours   (1.068E+016 days)
    Half-Life from Model Lake : 2.797E+018  hours   (1.165E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       2.55e-010       0.792        1000       
   Water     6.42            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.216           3.89e+004    0          
     Persistence Time: 6.69e+003 hr

    Click to predict properties on the Chemicalize site


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