ChemSpider 2D Image | Methylol Dimethylhydantoin | C6H10N2O3

Methylol Dimethylhydantoin

  • Molecular FormulaC6H10N2O3
  • Average mass158.155 Da
  • Monoisotopic mass158.069138 Da
  • ChemSpider ID60357

More details:

Featured data source
The Merck Index Online

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

1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
1-(Hydroxymethyl)-5,5-dimethyl-2,4-imidazolidinedione [ACD/IUPAC Name]
1-(Hydroxyméthyl)-5,5-diméthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
1-(Hydroxymethyl)-5,5-dimethylhydantoin
1-(Hydroxymethyl)-5,5-dimethylimidazolidine-2,4-dione
116-25-6 [RN]
1-Hydroxymethyl-5,5-dimethylhydantoin
1-monomethylol-5,5-dimethylhydantoin
2,4-Imidazolidinedione, 1-(hydroxymethyl)-5,5-dimethyl- [ACD/Index Name]
204-132-1 [EINECS]
More...

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

5CW1VP51HL [DBID]
EPA Pesticide Chemical Code 121301 [DBID]
Jsp001162 [DBID]
NSC 9185 [DBID]
NSC9185 [DBID]
UNII:5CW1VP51HL [DBID]
UNII-5CW1VP51HL [DBID]
ZINC00156245 [DBID]
ZINC02492605 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar A19868
      36/37/38 Alfa Aesar A19868
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A19868
      H315-H319-H335 Alfa Aesar A19868
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A19868
      Warning Alfa Aesar A19868
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A19868

    • Chemical Class:

      An imidazolidine-2,4-dione substituted by a hydroxymethyl group at position 1 and two methyl groups at position 5. It is approved by the FDA for use as an adjuvant in the bleaching of recycled paper a nd board used in food packaging, and is also a decomposition product of DMDM hydantoin, a preservative and antimicrobial agent used in cosmetics and personal care products. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:143246, CHEBI:143246
  • Gas Chromatography

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: 1.493
Molar Refractivity: 36.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.92
ACD/LogD (pH 5.5): -0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.58
ACD/LogD (pH 7.4): -0.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.89
Polar Surface Area: 70 Å2
Polarizability: 14.5±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 125.8±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) =  -1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.46E-009  (Modified Grain method)
    MP  (exp database):  100 deg C
    Subcooled liquid VP: 4.54E-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):  6.865e+004
       log Kow used: -1.53 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996); freely soluble

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66059 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  MERCK INDEX (1996); freely soluble

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.565E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.53  (KowWin est)
  Log Kaw used:  -9.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6471
   Biowin2 (Non-Linear Model)     :   0.5393
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7975  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5956  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5206
   Biowin6 (MITI Non-Linear Model):   0.4579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5015
 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):  6.05E-006 Pa (4.54E-008 mm Hg)
  Log Koa (Koawin est  ): 8.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.00319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6037 E-12 cm3/molecule-sec
      Half-Life =     0.644 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.730 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.961 (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: -1.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.662E+008  hours   (6.925E+006 days)
    Half-Life from Model Lake : 1.813E+009  hours   (7.555E+007 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       0.000464        15.5         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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