ChemSpider 2D Image | Diethylol dimethyl hydantoin | C9H16N2O4

Diethylol dimethyl hydantoin

  • Molecular FormulaC9H16N2O4
  • Average mass216.234 Da
  • Monoisotopic mass216.111008 Da
  • ChemSpider ID105334

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

1,3-Bis(2-hydroxyethyl)-5,5-dimethyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
1,3-Bis(2-hydroxyethyl)-5,5-dimethyl-2,4-imidazolidinedione [ACD/IUPAC Name]
1,3-Bis(2-hydroxyéthyl)-5,5-diméthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
1,3-Bis(2-hydroxyethyl)-5,5-dimethylhydantoin
1,3-Bis(2-hydroxyethyl)-5,5-dimethylimidazolidine-2,4-dione
2,4-Imidazolidinedione, 1,3-bis(2-hydroxyethyl)-5,5-dimethyl- [ACD/Index Name]
248-052-5 [EINECS]
26850-24-8 [RN]
Diethylol dimethyl hydantoin
Hydantoin, 1,3-bis(2-hydroxyethyl)-5,5-dimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

20Y07BBS8T [DBID]
UNII:20Y07BBS8T [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 355.8±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 69.6±6.0 kJ/mol
Flash Point: 169.0±30.7 °C
Index of Refraction: 1.518
Molar Refractivity: 52.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.75
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.40
ACD/LogD (pH 7.4): -0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.40
Polar Surface Area: 81 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 172.4±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) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
    Subcooled liquid VP: 6.68E-009 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):  2.719e+004
       log Kow used: -1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -11.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7781
   Biowin2 (Non-Linear Model)     :   0.6108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8291  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6412  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6572
   Biowin6 (MITI Non-Linear Model):   0.6100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7122
 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):  8.91E-007 Pa (6.68E-009 mm Hg)
  Log Koa (Koawin est  ): 10.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37 
       Octanol/air (Koa) model:  0.0078 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.384 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8029 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.170 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (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: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.742E+010  hours   (1.142E+009 days)
    Half-Life from Model Lake : 2.991E+011  hours   (1.246E+010 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       0.000122        12.3         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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