ChemSpider 2D Image | 1,3-Dibromo-5,5-dimethylhydantoin | C5H6Br2N2O2

1,3-Dibromo-5,5-dimethylhydantoin

  • Molecular FormulaC5H6Br2N2O2
  • Average mass285.921 Da
  • Monoisotopic mass283.879578 Da
  • ChemSpider ID6234

More details:

Featured data source
The Merck Index Online

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

1,3-Dibrom-5,5-dimethyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
1,3-Dibromo-5,5-dimethyl hydantoin
1,3-Dibromo-5,5-dimethyl-2,4-imidazolidinedione [ACD/IUPAC Name]
1,3-Dibromo-5,5-diméthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
1,3-Dibromo-5,5-dimethylhydantoin [Wiki]
1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione
2,4-Imidazolidinedione, 1,3-dibromo-5,5-dimethyl- [ACD/Index Name]
201-030-9 [EINECS]
77-48-5 [RN]
Dibromantin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

157902_ALDRICH [DBID]
34140_FLUKA [DBID]
AI3-23671 [DBID]
AIDS057296 [DBID]
AIDS-057296 [DBID]
BRN 0146024 [DBID]
CCRIS 4693 [DBID]
EPA Pesticide Chemical Code 006317 [DBID]
LS-76076 [DBID]
NSC 33305 [DBID]
More...

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

Density: 2.2±0.1 g/cm3
Boiling Point: 250.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.7±3.0 kJ/mol
Flash Point: 105.1±22.6 °C
Index of Refraction: 1.622
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.62
ACD/BCF (pH 5.5): 9.94
ACD/KOC (pH 5.5): 180.05
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 9.94
ACD/KOC (pH 7.4): 180.05
Polar Surface Area: 41 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 131.0±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.59E-007  (Modified Grain method)
    MP  (exp database):  198 dec deg C
    Subcooled liquid VP: 3.05E-005 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):  4645
       log Kow used: -0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6942 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.718E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -4.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.640
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4275
   Biowin2 (Non-Linear Model)     :   0.0587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3552  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0700
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3427
 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):  0.00407 Pa (3.05E-005 mm Hg)
  Log Koa (Koawin est  ): 3.640
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000738 
       Octanol/air (Koa) model:  1.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.026 
       Mackay model           :  0.0557 
       Octanol/air (Koa) model:  8.57E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.0608 E-12 cm3/molecule-sec
      Half-Life =     3.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    41.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0408 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.14
      Log Koc:  1.364 

 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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1539  hours   (64.12 days)
    Half-Life from Model Lake : 1.693E+004  hours   (705.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.3             83.9         1000       
   Water     51.3            900          1000       
   Soil      46.3            1.8e+003     1000       
   Sediment  0.0985          8.1e+003     0          
     Persistence Time: 664 hr

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