ChemSpider 2D Image | 1,1'-[Iminobis(2,1-ethanediylimino-2,1-ethanediyl)]di(2,4-imidazolidinedione) | C14H25N7O4

1,1'-[Iminobis(2,1-ethanediylimino-2,1-ethanediyl)]di(2,4-imidazolidinedione)

  • Molecular FormulaC14H25N7O4
  • Average mass355.393 Da
  • Monoisotopic mass355.196808 Da
  • ChemSpider ID101709

More details:

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

1,1'-[Iminobis(2,1-ethandiylimino-2,1-ethandiyl)]di(2,4-imidazolidindion) [German] [ACD/IUPAC Name]
1,1'-[Iminobis(2,1-ethanediylimino-2,1-ethanediyl)]di(2,4-imidazolidinedione) [ACD/IUPAC Name]
1,1'-[Iminobis(2,1-éthanediylimino-2,1-éthanediyl)]di(2,4-imidazolidinedione) [French] [ACD/IUPAC Name]
2,4-Imidazolidinedione, 1,1'-[iminobis(2,1-ethanediylimino-2,1-ethanediyl)]bis- [ACD/Index Name]
308-860-1 [EINECS]
98690-27-8 [RN]
1,1'-(((Azanediylbis(ethane-2,1-diyl))bis(azanediyl))bis(ethane-2,1-diyl))bis(imidazolidine-2,4-dione)
1,1'-(Iminobis(ethane-2,1-diyliminoethane-2,1-diyl))bisimidazolidine-2,4-dione
1,1'-[iminobis(ethane-2,1-diyliminoethane-2,1-diyl)]bisimidazolidine-2,4-dione
1-[2-({2-[(2-{[2-(2,4-DIOXOIMIDAZOLIDIN-1-YL)ETHYL]AMINO}ETHYL)AMINO]ETHYL}AMINO)ETHYL]IMIDAZOLIDINE-2,4-DIONE

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.548
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -3.43
ACD/LogD (pH 5.5): -6.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 276.7±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) =  -3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  759.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  333.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-018  (Modified Grain method)
    Subcooled liquid VP: 4.17E-015 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):  4.464e+005
       log Kow used: -3.75 (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 :   3.64E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.383E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.75  (KowWin est)
  Log Kaw used:  -27.827  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0398
   Biowin2 (Non-Linear Model)     :   0.7844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4871  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1895
   Biowin6 (MITI Non-Linear Model):   0.0092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3358
 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):  5.56E-013 Pa (4.17E-015 mm Hg)
  Log Koa (Koawin est  ): 24.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.4E+006 
       Octanol/air (Koa) model:  2.93E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.2007 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.501 Min
   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    :  212
      Log Koc:  2.326 

 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: -3.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.64E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.032E+026  hours   (1.263E+025 days)
    Half-Life from Model Lake : 3.308E+027  hours   (1.378E+026 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       3.08e-014       0.95         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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