ChemSpider 2D Image | 4-Amino-N'-[2-(4-morpholinyl)-2-oxoethoxy]-1,2,5-oxadiazole-3-carboximidamide | C9H14N6O4

4-Amino-N'-[2-(4-morpholinyl)-2-oxoethoxy]-1,2,5-oxadiazole-3-carboximidamide

  • Molecular FormulaC9H14N6O4
  • Average mass270.245 Da
  • Monoisotopic mass270.107666 Da
  • ChemSpider ID2125461

More details:

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

1,2,5-Oxadiazole-3-carboximidamide, 4-amino-N'-[2-(4-morpholinyl)-2-oxoethoxy]- [ACD/Index Name]
4-Amino-N'-[2-(4-morpholinyl)-2-oxoethoxy]-1,2,5-oxadiazol-3-carboximidamid [German] [ACD/IUPAC Name]
4-Amino-N'-[2-(4-morpholinyl)-2-oxoethoxy]-1,2,5-oxadiazole-3-carboximidamide [ACD/IUPAC Name]
4-Amino-N'-[2-(4-morpholinyl)-2-oxoéthoxy]-1,2,5-oxadiazole-3-carboximidamide [French] [ACD/IUPAC Name]
2-[(1E)-2-amino-2-(4-amino(1,2,5-oxadiazol-3-yl))-1-azavinyloxy]-1-morpholin-4-ylethan-1-one
4-Amino-N-(2-morpholin-4-yl-2-oxo-ethoxy)-furazan-3-carboxamidine
4-amino-N'-[2-(morpholin-4-yl)-2-oxoethoxy]-1,2,5-oxadiazole-3-carboximidamide
ZINC03889419

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

A1544/0067193 [DBID]
ZINC04480682 [DBID]
ZINC04996261 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 543.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.1±3.0 kJ/mol
Flash Point: 282.3±32.9 °C
Index of Refraction: 1.710
Molar Refractivity: 60.9±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.91
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.91
Polar Surface Area: 142 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 78.1±7.0 dyne/cm
Molar Volume: 155.8±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) =  -2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-008  (Modified Grain method)
    Subcooled liquid VP: 1.13E-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):  5.565e+004
       log Kow used: -2.10 (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
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.18E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.649E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.10  (KowWin est)
  Log Kaw used:  -18.674  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2479
   Biowin2 (Non-Linear Model)     :   0.0301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4041  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5451  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0069
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7209
 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):  0.000151 Pa (1.13E-006 mm Hg)
  Log Koa (Koawin est  ): 16.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0199 
       Octanol/air (Koa) model:  9.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.418 
       Mackay model           :  0.614 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.9475 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.586 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.516 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.67
      Log Koc:  1.315 

 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: -2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.18E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.858E+017  hours   (7.742E+015 days)
    Half-Life from Model Lake : 2.027E+018  hours   (8.446E+016 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       1.43e-013       3.17         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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