ChemSpider 2D Image | 1,3-dihydroxymethyl-4,5-dihydroxy-Imidazol-2-one | C5H10N2O5

1,3-dihydroxymethyl-4,5-dihydroxy-Imidazol-2-one

  • Molecular FormulaC5H10N2O5
  • Average mass178.143 Da
  • Monoisotopic mass178.058975 Da
  • ChemSpider ID15045

More details:






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

Dimethylol dihydroxyethyleneurea
1,3-dihydroxymethyl-4,5-dihydroxy-Imidazol-2-one
1854-26-8 [RN]
2-Imidazolidinone, 4,5-dihydroxy-1,3-bis(hydroxymethyl)- [ACD/Index Name]
4,5-Dihydroxy-1,3-bis(hydroxymethyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
4,5-Dihydroxy-1,3-bis(hydroxymethyl)-2-imidazolidinone [ACD/IUPAC Name]
4,5-Dihydroxy-1,3-bis(hydroxyméthyl)-2-imidazolidinone [French] [ACD/IUPAC Name]
4,5-Dihydroxy-1,3-bis(hydroxymethyl)imidazolidin-2-one
[1854-26-8]
1,3-BIS(HYDROXYMETHYL)-4,5-DIHYDROXY-2-IMIDAZOLIDINONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0881343 [DBID]
CCRIS 4804 [DBID]
HSDB 4358 [DBID]
NCI-C60322 [DBID]
NS 11 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 460.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.2±6.0 kJ/mol
Flash Point: 232.3±28.7 °C
Index of Refraction: 1.669
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -1.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.38
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.38
Polar Surface Area: 104 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 115.0±3.0 dyne/cm
Molar Volume: 98.5±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) =  -5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-009  (Modified Grain method)
    Subcooled liquid VP: 4.14E-008 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: -5.91 (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 :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.415E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.91  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.453
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2977
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4454  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1085  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9504
   Biowin6 (MITI Non-Linear Model):   0.8807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4980
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.52E-006 Pa (4.14E-008 mm Hg)
  Log Koa (Koawin est  ): 4.453
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.543 
       Octanol/air (Koa) model:  6.97E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.952 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  5.57E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.1955 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.965 (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: -5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.372E+008  hours   (3.072E+007 days)
    Half-Life from Model Lake : 8.042E+009  hours   (3.351E+008 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       0.000914        3.51         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr




                    

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