ChemSpider 2D Image | 3-Bromo-1-chloro-5,5-dimethylhydantoin | C5H6BrClN2O2


  • Molecular FormulaC5H6BrClN2O2
  • Average mass241.470 Da
  • Monoisotopic mass239.930115 Da
  • ChemSpider ID29069

More details:

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

126-06-7 [RN]
2,4-Imidazolidinedione, 3-bromo-1-chloro-5,5-dimethyl- [ACD/Index Name]
204-766-9 [EINECS]
3-Brom-1-chlor-5,5-dimethyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
3-Bromo-1-chloro-5,5-dimethyl-2,4-imidazolidinedione [ACD/IUPAC Name]
3-Bromo-1-chloro-5,5-diméthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
Hydantoin, 3-bromo-1-chloro-5,5-dimethyl-

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

BRN 0780014 [DBID]
HSDB 5608 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 232.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.5±22.6 °C
Index of Refraction: 1.611
Molar Refractivity: 43.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.95
ACD/KOC (pH 5.5): 153.49
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.95
ACD/KOC (pH 7.4): 153.49
Polar Surface Area: 41 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 60.9±5.0 dyne/cm
Molar Volume: 125.9±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) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  356.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-006  (Modified Grain method)
    MP  (exp database):  160-164 deg C
    Subcooled liquid VP: 9.28E-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):  8264
       log Kow used: -0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5862.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.11E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.473E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -4.479  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4487
   Biowin2 (Non-Linear Model)     :   0.1049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4534  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0622
   Biowin6 (MITI Non-Linear Model):   0.0179
 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):  0.0124 Pa (9.28E-005 mm Hg)
  Log Koa (Koawin est  ): 3.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  8.49E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00868 
       Mackay model           :  0.019 
       Octanol/air (Koa) model:  6.79E-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): 0.0139 (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:  8.11E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1123  hours   (46.81 days)
    Half-Life from Model Lake : 1.239E+004  hours   (516.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.71            83.9         1000       
   Water     52.1            900          1000       
   Soil      45.1            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 628 hr


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