ChemSpider 2D Image | N,N'-(Methylenedicarbamoyl)bis[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinaminium] | C11H18N8O8

N,N'-(Methylenedicarbamoyl)bis[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinaminium]

  • Molecular FormulaC11H18N8O8
  • Average mass390.308 Da
  • Monoisotopic mass390.123657 Da
  • ChemSpider ID21239999

  • Charge - Charge

More details:

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

N,N'-(Methylendicarbamoyl)bis[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinaminium] [German] [ACD/IUPAC Name]
N,N'-(Methylenedicarbamoyl)bis[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinaminium] [ACD/IUPAC Name]
N,N'-(Méthylènedicarbamoyl)bis[3-(hydroxyméthyl)-2,5-dioxo-4-imidazolidinaminium] [French] [ACD/IUPAC Name]
Urea, N,N''-methylenebis[N'-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-, conjugate diacid [ACD/Index Name]

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

Density:
Boiling Point: 765.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.9 mmHg at 25°C
Enthalpy of Vaporization: 127.1±6.0 kJ/mol
Flash Point: 416.7±35.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -3.85
ACD/LogD (pH 5.5): -7.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -9.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 245 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -9.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  744.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-023  (Modified Grain method)
    Subcooled liquid VP: 8.87E-020 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: -9.44 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.763E-029 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -9.44  (KowWin est)
  Log Kaw used:  -24.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.799
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8801
   Biowin2 (Non-Linear Model)     :   0.4330
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0524
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2585
 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):  1.18E-017 Pa (8.87E-020 mm Hg)
  Log Koa (Koawin est  ): 14.799
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E+011 
       Octanol/air (Koa) model:  155 
   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 = 516.3806 E-12 cm3/molecule-sec
      Half-Life =     0.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.914 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    :  2427
      Log Koc:  3.385 

 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: -9.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.182E+022  hours   (3.409E+021 days)
    Half-Life from Model Lake : 8.926E+023  hours   (3.719E+022 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       5.36e-006       0.497        1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

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