ChemSpider 2D Image | 1,2,5,7-Tetraazaspiro[2.5]octa-1,7-diene-4,6-dione | C4H2N4O2

1,2,5,7-Tetraazaspiro[2.5]octa-1,7-diene-4,6-dione

  • Molecular FormulaC4H2N4O2
  • Average mass138.084 Da
  • Monoisotopic mass138.017776 Da
  • ChemSpider ID301916

More details:

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

1,2,5,7-Tetraazaspiro[2.5]octa-1,7-dien-4,6-dion [German] [ACD/IUPAC Name]
1,2,5,7-Tetraazaspiro[2.5]octa-1,7-diene-4,6-dione [ACD/Index Name] [ACD/IUPAC Name]
1,2,5,7-Tétraazaspiro[2.5]octa-1,7-diène-4,6-dione [French] [ACD/IUPAC Name]
{1,2,5,7-Tetraazaspiro[2.5]octa-1,4-diene-6,8-dione}
1,2,5, {7-Tetraazaspiro[2.5]octa-1,7-diene-4,6-dione}
1,2,5, 7-Tetraazaspiro[2.5]octa-1,7-diene-4,6-dione
1,2,5,7-Tetraazaspiro[2.5]octa-1,4-diene-6,8-dione
502181-58-0 [RN]
MFCD20729314

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

AIDS129907 [DBID]
AIDS-129907 [DBID]
NSC371717 [DBID]

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

Density: 2.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 2.056
Molar Refractivity: 30.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 83 Å2
Polarizability: 12.0±0.5 10-24cm3
Surface Tension: 149.0±7.0 dyne/cm
Molar Volume: 58.5±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.78E-007  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  1607
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2927.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.143E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -5.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2560
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3355
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5413
 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):  0.00106 Pa (7.95E-006 mm Hg)
  Log Koa (Koawin est  ): 5.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00283 
       Octanol/air (Koa) model:  2.84E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0927 
       Mackay model           :  0.185 
       Octanol/air (Koa) model:  2.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5660 E-12 cm3/molecule-sec
      Half-Life =     1.249 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.984 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.91
      Log Koc:  1.299 

 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3407  hours   (142 days)
    Half-Life from Model Lake : 3.727E+004  hours   (1553 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.13            30           1000       
   Water     50.6            900          1000       
   Soil      48.2            1.8e+003     1000       
   Sediment  0.0979          8.1e+003     0          
     Persistence Time: 687 hr

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