ChemSpider 2D Image | (4-Amino-2-oxido-1,2,5-oxadiazol-3-yl)(4-methyl-1-piperazinyl)methanone | C8H13N5O3

(4-Amino-2-oxido-1,2,5-oxadiazol-3-yl)(4-methyl-1-piperazinyl)methanone

  • Molecular FormulaC8H13N5O3
  • Average mass227.221 Da
  • Monoisotopic mass227.101837 Da
  • ChemSpider ID1237907

More details:

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

(4-Amino-2-oxido-1,2,5-oxadiazol-3-yl)(4-methyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
(4-Amino-2-oxido-1,2,5-oxadiazol-3-yl)(4-methyl-1-piperazinyl)methanone [ACD/IUPAC Name]
(4-Amino-2-oxydo-1,2,5-oxadiazol-3-yl)(4-méthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, (4-amino-2-oxido-1,2,5-oxadiazol-3-yl)(4-methyl-1-piperazinyl)- [ACD/Index Name]
(4-amino-2-oxido-1,2,5-oxadiazol-3-yl)(4-methylpiperazin-1-yl)methanone
(4-Amino-2-oxy-furazan-3-yl)-(4-methyl-piperazin-1-yl)-methanone
4-[(4-methylpiperazin-1-yl)carbonyl]-1,2,5-oxadiazol-3-amine 5-oxide
4-amino-2-hydroxy(1,2,5-oxadiazol-3-yl) 4-methylpiperazinyl ketone

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

A3474/0147317 [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: 451.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.6±31.5 °C
Index of Refraction: 1.709
Molar Refractivity: 54.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.15
ACD/LogD (pH 5.5): -1.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.00
ACD/LogD (pH 7.4): -0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.78
Polar Surface Area: 101 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 73.8±7.0 dyne/cm
Molar Volume: 138.5±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) =  -1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.23E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  1.666e+004
       log Kow used: -1.22 (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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.123E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4100
   Biowin2 (Non-Linear Model)     :   0.1583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2508  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0034
   Biowin6 (MITI Non-Linear Model):   0.0137
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6441
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1932 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.51
      Log Koc:  1.097 

 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: -1.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 7.876E+008  hours   (3.282E+007 days)
    Half-Life from Model Lake : 8.592E+009  hours   (3.58E+008 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       2.49e-005       2.19         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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