ChemSpider 2D Image | Iodogen | C16H10Cl4N4O2

Iodogen

  • Molecular FormulaC16H10Cl4N4O2
  • Average mass432.088 Da
  • Monoisotopic mass429.955780 Da
  • ChemSpider ID36615

More details:

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

1,3,4,6-Tetrachlor-3a,6a-diphenyltetrahydroimidazo[4,5-d]imidazol-2,5(1H,3H)-dion [German] [ACD/IUPAC Name]
1,3,4,6-Tetrachloro-3a,6a-diphenyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione [ACD/IUPAC Name]
1,3,4,6-Tétrachloro-3a,6a-diphényltétrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione [French] [ACD/IUPAC Name]
51592-06-4 [RN]
Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, 1,3,4,6-tetrachlorotetrahydro-3a,6a-diphenyl- [ACD/Index Name]
Iodogen
Iodo-Gen(R)
MFCD00027367
[51592-06-4] [RN]
1,3,4,6-Tetrachloro-3-6-diphenylglycouril
More...

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

NSC 4462 [DBID]
AIDS080074 [DBID]
AIDS-080074 [DBID]
BRN 0363328 [DBID]
NSC4462 [DBID]
T0656_SIGMA [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 510.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.1±3.0 kJ/mol
    Flash Point: 262.2±32.9 °C
    Index of Refraction: 1.765
    Molar Refractivity: 101.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1530.79
    ACD/KOC (pH 5.5): 6627.67
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1530.79
    ACD/KOC (pH 7.4): 6627.67
    Polar Surface Area: 47 Å2
    Polarizability: 40.0±0.5 10-24cm3
    Surface Tension: 85.4±5.0 dyne/cm
    Molar Volume: 244.3±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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-011  (Modified Grain method)
    Subcooled liquid VP: 8.89E-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):  74.53
       log Kow used: 0.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.355E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -10.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4302
   Biowin2 (Non-Linear Model)     :   0.0486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8641  (months      )
   Biowin4 (Primary Survey Model) :   2.9272  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3559
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3503
 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):  1.19E-006 Pa (8.89E-009 mm Hg)
  Log Koa (Koawin est  ): 10.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53 
       Octanol/air (Koa) model:  0.023 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.648 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.5915 E-12 cm3/molecule-sec
      Half-Life =     0.849 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.194 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.623E+004
      Log Koc:  4.882 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.538E+009  hours   (1.474E+008 days)
    Half-Life from Model Lake :  3.86E+010  hours   (1.608E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  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       0.000579        20.4         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement