ChemSpider 2D Image | 4-[(Ethoxyimino)(4-morpholinyl)methyl]-1,2,5-oxadiazol-3-amine | C9H15N5O3

4-[(Ethoxyimino)(4-morpholinyl)methyl]-1,2,5-oxadiazol-3-amine

  • Molecular FormulaC9H15N5O3
  • Average mass241.247 Da
  • Monoisotopic mass241.117493 Da
  • ChemSpider ID1681388

More details:

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

4-[(Ethoxyimino)(4-morpholinyl)methyl]-1,2,5-oxadiazol-3-amin [German] [ACD/IUPAC Name]
4-[(Ethoxyimino)(4-morpholinyl)methyl]-1,2,5-oxadiazol-3-amine [ACD/IUPAC Name]
4-[(Éthoxyimino)(4-morpholinyl)méthyl]-1,2,5-oxadiazol-3-amine [French] [ACD/IUPAC Name]
Methanone, (4-amino-1,2,5-oxadiazol-3-yl)-4-morpholinyl-, O-ethyloxime [ACD/Index Name]

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

CBMicro_022115 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 394.4±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.3±30.7 °C
Index of Refraction: 1.640
Molar Refractivity: 57.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 85.07
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 85.07
Polar Surface Area: 99 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 160.8±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-006  (Modified Grain method)
    Subcooled liquid VP: 6.29E-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):  1.243e+004
       log Kow used: 0.38 (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:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.858E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -12.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0516
   Biowin2 (Non-Linear Model)     :   0.0032
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0331
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2326
 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):  0.00839 Pa (6.29E-005 mm Hg)
  Log Koa (Koawin est  ): 12.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.1544 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.93
      Log Koc:  1.671 

 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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.421E+011  hours   (5.92E+009 days)
    Half-Life from Model Lake :  1.55E+012  hours   (6.459E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       8.92e-008       1.77         1000       
   Water     44.9            900          1000       
   Soil      55              1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 994 hr

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