ChemSpider 2D Image | 1-(4-Morpholinyl)-2-[([1,2,5]oxadiazolo[3,4-d]pyrimidin-7-ylamino)oxy]ethanone | C10H12N6O4

1-(4-Morpholinyl)-2-[([1,2,5]oxadiazolo[3,4-d]pyrimidin-7-ylamino)oxy]ethanone

  • Molecular FormulaC10H12N6O4
  • Average mass280.240 Da
  • Monoisotopic mass280.092010 Da
  • ChemSpider ID587229

More details:

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

1-(4-Morpholinyl)-2-[([1,2,5]oxadiazolo[3,4-d]pyrimidin-7-ylamino)oxy]ethanon [German] [ACD/IUPAC Name]
1-(4-Morpholinyl)-2-[([1,2,5]oxadiazolo[3,4-d]pyrimidin-7-ylamino)oxy]ethanone [ACD/IUPAC Name]
1-(4-Morpholinyl)-2-[([1,2,5]oxadiazolo[3,4-d]pyrimidin-7-ylamino)oxy]éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(4-morpholinyl)-2-[([1,2,5]oxadiazolo[3,4-d]pyrimidin-7-ylamino)oxy]- [ACD/Index Name]
1-MORPHOLIN-4-YL-2-(6H-[1,2,5]OXADIAZOLO[3,4-D]PYRIMIDIN-7-YLIDENEAMINO)OXYETHANONE
2-(6-hydro-1,2,5-oxadiazolo[3,4-e]pyrimidin-7-ylideneazamethoxy)-1-morpholin-4-ylethan-1-one

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

ZINC00036808 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 498.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.4±31.5 °C
Index of Refraction: 1.658
Molar Refractivity: 66.3±0.3 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.33
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.33
Polar Surface Area: 116 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 92.3±3.0 dyne/cm
Molar Volume: 179.8±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) =  -0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.84E-008  (Modified Grain method)
    Subcooled liquid VP: 8.55E-007 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):  5416
       log Kow used: -0.98 (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 :   8.05E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.253E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.98  (KowWin est)
  Log Kaw used:  -17.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4769
   Biowin2 (Non-Linear Model)     :   0.1533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5170  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1431
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5385
 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):  0.000114 Pa (8.55E-007 mm Hg)
  Log Koa (Koawin est  ): 16.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  7.82E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.487 
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.8460 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.583 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  40.12
      Log Koc:  1.603 

 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: -0.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.218E+016  hours   (5.073E+014 days)
    Half-Life from Model Lake : 1.328E+017  hours   (5.534E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.58e-012       1.02         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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