ChemSpider 2D Image | 2-(Methylsulfanyl)-4-(4-morpholinyl)thieno[3,2-d]pyrimidine | C11H13N3OS2

2-(Methylsulfanyl)-4-(4-morpholinyl)thieno[3,2-d]pyrimidine

  • Molecular FormulaC11H13N3OS2
  • Average mass267.370 Da
  • Monoisotopic mass267.049988 Da
  • ChemSpider ID1222320

More details:

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

2-(Methylsulfanyl)-4-(4-morpholinyl)thieno[3,2-d]pyrimidin [German] [ACD/IUPAC Name]
2-(Methylsulfanyl)-4-(4-morpholinyl)thieno[3,2-d]pyrimidine [ACD/IUPAC Name]
2-(Méthylsulfanyl)-4-(4-morpholinyl)thiéno[3,2-d]pyrimidine [French] [ACD/IUPAC Name]
Thieno[3,2-d]pyrimidine, 2-(methylthio)-4-(4-morpholinyl)- [ACD/Index Name]
2-(methylsulfanyl)-4-morpholinothieno[3,2-d]pyrimidine
33548-43-5 [RN]
4-[2-(methylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
methyl 4-morpholinothieno[3,2-d]pyrimidin-2-yl sulfide
MFCD01444004 [MDL number]

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

ZINC01394048 [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: 495.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.2±31.5 °C
    Index of Refraction: 1.694
    Molar Refractivity: 72.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.25
    ACD/LogD (pH 5.5): 2.24
    ACD/BCF (pH 5.5): 28.49
    ACD/KOC (pH 5.5): 360.74
    ACD/LogD (pH 7.4): 2.33
    ACD/BCF (pH 7.4): 34.97
    ACD/KOC (pH 7.4): 442.78
    Polar Surface Area: 92 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 72.3±5.0 dyne/cm
    Molar Volume: 189.5±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-007  (Modified Grain method)
    Subcooled liquid VP: 7.4E-006 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):  65.79
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94835 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -9.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.987
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0676
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0709
   Biowin6 (MITI Non-Linear Model):   0.0071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2465
 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):  0.000987 Pa (7.4E-006 mm Hg)
  Log Koa (Koawin est  ): 11.987
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  0.238 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.099 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.95 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 275.8798 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.915 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  400.2
      Log Koc:  2.602 

 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 = 1.517 (BCF = 32.86)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.012E+007  hours   (2.088E+006 days)
    Half-Life from Model Lake : 5.468E+008  hours   (2.278E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.000168        0.93         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.75e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement