ChemSpider 2D Image | (4-Amino-1,2,5-oxadiazol-3-yl)(4-morpholinyl)methanone | C7H10N4O3

(4-Amino-1,2,5-oxadiazol-3-yl)(4-morpholinyl)methanone

  • Molecular FormulaC7H10N4O3
  • Average mass198.179 Da
  • Monoisotopic mass198.075287 Da
  • ChemSpider ID479405

More details:

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

(4-Amino-1,2,5-oxadiazol-3-yl)(4-morpholinyl)methanon [German] [ACD/IUPAC Name]
(4-Amino-1,2,5-oxadiazol-3-yl)(4-morpholinyl)methanone [ACD/IUPAC Name]
(4-Amino-1,2,5-oxadiazol-3-yl)(4-morpholinyl)méthanone [French] [ACD/IUPAC Name]
(4-amino-1,2,5-oxadiazol-3-yl)(morpholin-4-yl)methanone
Methanone, (4-amino-1,2,5-oxadiazol-3-yl)-4-morpholinyl- [ACD/Index Name]
(4-amino-1,2,5-oxadiazol-3-yl)-morpholin-4-ylmethanone
(4-Amino-furazan-3-yl)-morpholin-4-yl-methanone
329206-54-4 [RN]
4-(4-Morpholinylcarbonyl)-1,2,5-oxadiazol-3-ylamine
4-(morpholin-4-ylcarbonyl)-1,2,5-oxadiazol-3-amine
More...

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

BAS 00253692 [DBID]
ZINC00027761 [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: 437.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.5±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): -0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.83
ACD/LogD (pH 7.4): -0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.83
Polar Surface Area: 94 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 72.9±3.0 dyne/cm
Molar Volume: 137.1±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.94E-006  (Modified Grain method)
    Subcooled liquid VP: 9.64E-005 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):  8807
       log Kow used: -0.71 (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:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.07E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.759E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -13.431  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.721
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2822
   Biowin2 (Non-Linear Model)     :   0.0794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5634  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1719
   Biowin6 (MITI Non-Linear Model):   0.0631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7469
 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):  0.0129 Pa (9.64E-005 mm Hg)
  Log Koa (Koawin est  ): 12.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000233 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00836 
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8214 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  9.07E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.087E+011  hours   (3.786E+010 days)
    Half-Life from Model Lake : 9.913E+012  hours   (4.131E+011 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       1.28e-008       4.29         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

Click to predict properties on the Chemicalize site


Advertisement