ChemSpider 2D Image | Ethyliminum | C10H14N4O4

Ethyliminum

  • Molecular FormulaC10H14N4O4
  • Average mass254.243 Da
  • Monoisotopic mass254.101501 Da
  • ChemSpider ID65598

More details:






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

1,2-bis(3,5-dioxopiperazin-1-yl)ethane
1506-47-4 [RN]
2,6-Piperazinedione, 4,4'-(1,2-ethanediyl)bis- [ACD/Index Name]
4,4'-(1,2-Ethandiyl)di(2,6-piperazindion) [German] [ACD/IUPAC Name]
4,4'-(1,2-Ethanediyl)di(2,6-piperazinedione) [ACD/IUPAC Name]
4,4'-(1,2-Éthanediyl)di(2,6-pipérazinedione) [French] [ACD/IUPAC Name]
4,4′-(1,2-Ethanediyl)bis[2,6-piperazinedione]
4,4'-ethane-1,2-diyldipiperazine-2,6-dione
Ethyliminum
MFCD00446913
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QML51S42CD [DBID]
AI3-52846 [DBID]
Icrf 154 [DBID]
ICRF-154 [DBID]
NSC 129942 [DBID]
NSC129942 [DBID]
UNII:QML51S42CD [DBID]
UNII-QML51S42CD [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 539.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 280.3±30.1 °C
Index of Refraction: 1.540
Molar Refractivity: 58.6±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.72
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.34
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.36
Polar Surface Area: 99 Å2
Polarizability: 23.2±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 186.7±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) =  -3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  681.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-016  (Modified Grain method)
    Subcooled liquid VP: 5.23E-013 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: -3.98 (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
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.98  (KowWin est)
  Log Kaw used:  -17.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.202
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2160
   Biowin2 (Non-Linear Model)     :   0.0064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1277  (months      )
   Biowin4 (Primary Survey Model) :   2.9049  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0362
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7417
 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):  6.97E-011 Pa (5.23E-013 mm Hg)
  Log Koa (Koawin est  ): 13.202
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.3E+004 
       Octanol/air (Koa) model:  3.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4267 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  614.7
      Log Koc:  2.789 

 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: -3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.799E+015  hours   (2.416E+014 days)
    Half-Life from Model Lake : 6.326E+016  hours   (2.636E+015 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       7.11e-006       1.35         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr




                    

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