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Search term: C5H6I2 (Found by synonym)

ChemSpider 2D Image | 1,3-Diiodobicyclo[1.1.1]pentane | C5H6I2


  • Molecular FormulaC5H6I2
  • Average mass319.910 Da
  • Monoisotopic mass319.855865 Da
  • ChemSpider ID10008808

More details:

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

1,3-Diiodbicyclo[1.1.1]pentan [German] [ACD/IUPAC Name]
1,3-Diiodobicyclo[1.1.1]pentane [ACD/IUPAC Name]
1,3-Diiodobicyclo[1.1.1]pentane [French] [ACD/IUPAC Name]
105542-98-1 [RN]
Bicyclo[1.1.1]pentane, 1,3-diiodo- [ACD/Index Name]

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

    Density: 2.8±0.1 g/cm3
    Boiling Point: 246.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.4±3.0 kJ/mol
    Flash Point: 121.0±22.8 °C
    Index of Refraction: 1.757
    Molar Refractivity: 47.0±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 75.36
    ACD/KOC (pH 5.5): 767.87
    ACD/LogD (pH 7.4): 2.77
    ACD/BCF (pH 7.4): 75.36
    ACD/KOC (pH 7.4): 767.87
    Polar Surface Area: 0 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 57.5±5.0 dyne/cm
    Molar Volume: 114.5±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) =  3.52
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  235.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  41.51  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0605  (Modified Grain method)
        Subcooled liquid VP: 0.0854 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):  9.163
           log Kow used: 3.52 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  28.338 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.48E-004  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.779E-003 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.52  (KowWin est)
      Log Kaw used:  -1.994  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.514
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2274
       Biowin2 (Non-Linear Model)     :   0.0068
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0680  (months      )
       Biowin4 (Primary Survey Model) :   3.0793  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0452
       Biowin6 (MITI Non-Linear Model):   0.0055
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1924
     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):  11.4 Pa (0.0854 mm Hg)
      Log Koa (Koawin est  ): 5.514
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.63E-007 
           Octanol/air (Koa) model:  8.02E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  9.52E-006 
           Mackay model           :  2.11E-005 
           Octanol/air (Koa) model:  6.41E-006 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.2197 E-12 cm3/molecule-sec
          Half-Life =    48.690 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1.53E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  192
          Log Koc:  2.283 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.259E-013  L/mol-sec
      Kb Half-Life at pH 8: 3.509E+010  years  
      Kb Half-Life at pH 7: 3.509E+011  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.014 (BCF = 103.3)
           log Kow used: 3.52 (estimated)
     Volatilization from Water:
        Henry LC:  0.000248 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      6.048  hours
        Half-Life from Model Lake :      215.9  hours   (8.998 days)
     Removal In Wastewater Treatment:
        Total removal:              22.03  percent
        Total biodegradation:        0.17  percent
        Total sludge adsorption:    12.66  percent
        Total to Air:                9.20  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       3.55            1.17e+003    1000       
       Water     9.35            1.44e+003    1000       
       Soil      86.3            2.88e+003    1000       
       Sediment  0.846           1.3e+004     0          
         Persistence Time: 1.38e+003 hr

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