ChemSpider 2D Image | 4-Amino-N'-[2-oxo-2-(1-piperidinyl)ethoxy]-1,2,5-oxadiazole-3-carboximidamide | C10H16N6O3

4-Amino-N'-[2-oxo-2-(1-piperidinyl)ethoxy]-1,2,5-oxadiazole-3-carboximidamide

  • Molecular FormulaC10H16N6O3
  • Average mass268.272 Da
  • Monoisotopic mass268.128387 Da
  • ChemSpider ID4355676

More details:






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

1,2,5-Oxadiazole-3-carboximidamide, 4-amino-N'-[2-oxo-2-(1-piperidinyl)ethoxy]- [ACD/Index Name]
4-Amino-N'-[2-oxo-2-(1-piperidinyl)ethoxy]-1,2,5-oxadiazol-3-carboximidamid [German] [ACD/IUPAC Name]
4-Amino-N'-[2-oxo-2-(1-piperidinyl)ethoxy]-1,2,5-oxadiazole-3-carboximidamide [ACD/IUPAC Name]
4-Amino-N'-[2-oxo-2-(1-pipéridinyl)éthoxy]-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-piperidylet han-1-one
2-[(1E)-2-amino-2-(4-amino(1,2,5-oxadiazol-3-yl))-1-azavinyloxy]-1-piperidylethan-1-one

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

ZINC05375358 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 514.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.8±32.9 °C
Index of Refraction: 1.703
Molar Refractivity: 64.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.88
ACD/KOC (pH 5.5): 74.30
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.88
ACD/KOC (pH 7.4): 74.30
Polar Surface Area: 133 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 72.5±7.0 dyne/cm
Molar Volume: 165.4±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.21E-008  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  1837
       log Kow used: -0.35 (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 :   7.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.168E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -16.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5962
   Biowin2 (Non-Linear Model)     :   0.4959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4172  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5577  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0310
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5837
 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):  0.00018 Pa (1.35E-006 mm Hg)
  Log Koa (Koawin est  ): 16.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  3.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.376 
       Mackay model           :  0.571 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7856 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.386 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.474 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  379.9
      Log Koc:  2.580 

 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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+015  hours   (5.116E+013 days)
    Half-Life from Model Lake :  1.34E+016  hours   (5.581E+014 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       1.97e-011       4.77         1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr




                    

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