ChemSpider 2D Image | 2-morpholin-4-yl[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one | C9H10N4O2S

2-morpholin-4-yl[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one

  • Molecular FormulaC9H10N4O2S
  • Average mass238.266 Da
  • Monoisotopic mass238.052444 Da
  • ChemSpider ID316656

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

2-(4-Morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-on [German] [ACD/IUPAC Name]
2-(4-Morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one [ACD/IUPAC Name]
2-(4-Morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one [French] [ACD/IUPAC Name]
2-morpholin-4-yl[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
Thiazolo[4,5-d]pyrimidin-7(4H)-one, 2-(4-morpholinyl)- [ACD/Index Name]
2-(morpholin-4-yl)[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
2-(morpholin-4-yl)-6H,7H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
2-(morpholin-4-yl)-6H,7H-pyrimido[4,5-d][1,3]thiazol-7-one
2-morpholin-4-yl-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
2-Morpholin-4-yl-6H-thiazolo[4,5-d]pyrimidin-7-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC613616 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 477.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 242.7±31.5 °C
    Index of Refraction: 1.833
    Molar Refractivity: 59.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.61
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 95 Å2
    Polarizability: 23.6±0.5 10-24cm3
    Surface Tension: 80.7±7.0 dyne/cm
    Molar Volume: 135.2±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) =  0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-010  (Modified Grain method)
    Subcooled liquid VP: 7.71E-008 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):  2.209e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.83E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.388E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -14.937  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1523
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2742  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.0979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1464
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2144
 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):  1.03E-005 Pa (7.71E-008 mm Hg)
  Log Koa (Koawin est  ): 15.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.292 
       Octanol/air (Koa) model:  274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.2610 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  239.9
      Log Koc:  2.380 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.193E+013  hours   (1.331E+012 days)
    Half-Life from Model Lake : 3.484E+014  hours   (1.452E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.48e-009       2.72         1000       
   Water     45.6            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 984 hr

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