ChemSpider 2D Image | 3-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]-2,4-pentanedione | C8H10N4O3

3-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]-2,4-pentanedione

  • Molecular FormulaC8H10N4O3
  • Average mass210.190 Da
  • Monoisotopic mass210.075287 Da
  • ChemSpider ID1237289

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

2,4-Pentanedione, 3-[amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]- [ACD/Index Name]
3-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylen]-2,4-pentandion [German] [ACD/IUPAC Name]
3-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]-2,4-pentanedione [ACD/IUPAC Name]
3-[Amino(4-amino-1,2,5-oxadiazol-3-yl)méthylène]-2,4-pentanedione [French] [ACD/IUPAC Name]
3-[Amino(4-amino-1,2,5-oxadiazol-3-yl)methylene]pentane-2,4-dione
3-[amino(4-amino(1,2,5-oxadiazol-3-yl))methylene]pentane-2,4-dione
3-[amino(4-amino-1,2,5-oxadiazol-3-yl)methylidene]pentane-2,4-dione
3-[Amino-(4-amino-furazan-3-yl)-methylene]-pentane-2,4-dione
6411-83-2 [RN]
AC1LT5BE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3422/0145198 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 466.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.0±31.5 °C
Index of Refraction: 1.581
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.52
ACD/LogD (pH 5.5): -1.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.33
ACD/LogD (pH 7.4): -1.06
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.33
Polar Surface Area: 125 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 152.5±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) =  -1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-006  (Modified Grain method)
    Subcooled liquid VP: 6.56E-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):  1e+006
       log Kow used: -1.69 (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
       Diketones
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.69  (KowWin est)
  Log Kaw used:  -16.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5812
   Biowin2 (Non-Linear Model)     :   0.1572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1987
   Biowin6 (MITI Non-Linear Model):   0.0340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2074
 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):  0.00875 Pa (6.56E-005 mm Hg)
  Log Koa (Koawin est  ): 14.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000343 
       Octanol/air (Koa) model:  92.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0122 
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.6640 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.632 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    15.309000 E-17 cm3/molecule-sec
      Half-Life =     0.075 Days (at 7E11 mol/cm3)
      Half-Life =      1.797 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0195 (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: -1.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.431E+014  hours   (2.679E+013 days)
    Half-Life from Model Lake : 7.015E+015  hours   (2.923E+014 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       1.88e-011       1.16         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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