ChemSpider 2D Image | Imidurea | C11H16N8O8

Imidurea

  • Molecular FormulaC11H16N8O8
  • Average mass388.293 Da
  • Monoisotopic mass388.109100 Da
  • ChemSpider ID35067

More details:



Featured data source



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

1,1'-methanediylbis{3-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea}
1,1'-Methylenbis{3-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]harnstoff} [German] [ACD/IUPAC Name]
1,1'-Methylenebis{3-[3-(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]urea} [ACD/IUPAC Name]
1,1'-Méthylènebis{3-[3-(hydroxyméthyl)-2,5-dioxo-4-imidazolidinyl]urée} [French] [ACD/IUPAC Name]
1,1'-Methylenebis{3-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea}
254-372-6 [EINECS]
39236-46-9 [RN]
Imidazolidinyl urea
Imidurea
N,N''-methylenebis[N'-[3-(hydroxymethyl)-2,5-dioxoimidazolidin-4-yl]urea]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

M629807ATL [DBID]
UNII:M629807ATL [DBID]
AIDS123104 [DBID]
AIDS-123104 [DBID]
I5133_SIGMA [DBID]
Prestwick0_001071 [DBID]
Prestwick1_001071 [DBID]
SPBio_002991 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.715
Molar Refractivity: 82.3±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: -5.36
ACD/LogD (pH 5.5): -4.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 222 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 120.9±5.0 dyne/cm
Molar Volume: 209.5±5.0 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) =  -8.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  932.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-029  (Modified Grain method)
    Subcooled liquid VP: 1.74E-025 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: -8.28 (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:
       Imides
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-037  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-035 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -8.28  (KowWin est)
  Log Kaw used:  -34.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.519
      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):  2.32E-023 Pa (1.74E-025 mm Hg)
  Log Koa (Koawin est  ): 26.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E+017 
       Octanol/air (Koa) model:  8.11E+013 
   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 =  82.0933 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.563 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    :  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: -8.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-037 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.966E+033  hours   (1.236E+032 days)
    Half-Life from Model Lake : 3.235E+034  hours   (1.348E+033 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       8.88e-011       3.13         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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