Found 1 result

Search term: MUQYTFIBAYVANP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-Bromo-5-chloro-1,3-dimethyl-2,4-imidazolidinedione | C5H6BrClN2O2

5-Bromo-5-chloro-1,3-dimethyl-2,4-imidazolidinedione

  • Molecular FormulaC5H6BrClN2O2
  • Average mass241.470 Da
  • Monoisotopic mass239.930115 Da
  • ChemSpider ID10725642

More details:

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

2,4-Imidazolidinedione, 5-bromo-5-chloro-1,3-dimethyl- [ACD/Index Name]
5-Brom-5-chlor-1,3-dimethyl-2,4-imidazolidindion [German] [ACD/IUPAC Name]
5-Bromo-5-chloro-1,3-dimethyl-2,4-imidazolidinedione [ACD/IUPAC Name]
5-Bromo-5-chloro-1,3-diméthyl-2,4-imidazolidinedione [French] [ACD/IUPAC Name]
5-Bromo-5-chloro-1,3-dimethylhydantoin
5-Bromo-5-chloro-1,3-dimethylimidazolidine-2,4-dione
Hydantoin, 5-bromo-5-chloro-1,3-dimethyl-
T5NVNV EHJ A1 C1 EG EE [WLN]
107846-11-7 [RN]
bromochlorodimethylhydantoin

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

Density: 1.9±0.1 g/cm3
Boiling Point: 225.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 90.4±30.1 °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: -0.41
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 44.58
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 44.58
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) =  0.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.17E-006  (Modified Grain method)
    Subcooled liquid VP: 8.77E-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):  1.185e+004
       log Kow used: 0.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  274.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.07E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.654E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (KowWin est)
  Log Kaw used:  -7.901  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.311
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2911
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2807  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1600
   Biowin6 (MITI Non-Linear Model):   0.0055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6871
 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):  0.0117 Pa (8.77E-005 mm Hg)
  Log Koa (Koawin est  ): 8.311
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  5.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00918 
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.004 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1152 E-12 cm3/molecule-sec
      Half-Life =     5.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.681 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.06
      Log Koc:  1.116 

 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: 0.41 (estimated)

 Volatilization from Water:
    Henry LC:  3.07E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.964E+006  hours   (1.235E+005 days)
    Half-Life from Model Lake : 3.233E+007  hours   (1.347E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00425         121          1000       
   Water     44.8            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 995 hr

Click to predict properties on the Chemicalize site


Advertisement