ChemSpider 2D Image | (Z)-1,2-Diiodoethene | C2H2I2

(Z)-1,2-Diiodoethene

  • Molecular FormulaC2H2I2
  • Average mass279.846 Da
  • Monoisotopic mass279.824585 Da
  • ChemSpider ID4576037
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-1,2-Diiodethen [German] [ACD/IUPAC Name]
(Z)-1,2-Diiodoethene [ACD/IUPAC Name]
(Z)-1,2-Diiodoéthène [French] [ACD/IUPAC Name]
(Z)-1,2-Diiodoethylene
Ethene, 1,2-diiodo-, (Z)- [ACD/Index Name]
(Z)-CHI=CHI
1,2-DIIODOETHENE (CIS)
590-26-1 [RN]

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

Density: 3.0±0.1 g/cm3
Boiling Point: 172.1±23.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.2±3.0 kJ/mol
Flash Point: 77.2±18.1 °C
Index of Refraction: 1.737
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.25
ACD/KOC (pH 5.5): 622.77
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.25
ACD/KOC (pH 7.4): 622.77
Polar Surface Area: 0 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 50.1±3.0 dyne/cm
Molar Volume: 92.8±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.516  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -14 deg C
    BP  (exp database):  72.5 @ 16 mm Hg deg C
    VP  (exp database):  1.13E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  91.95
       log Kow used: 2.63 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  463 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)
     Water Sol (Exper. database match) =  148 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  649.03 mg/L
    Wat Sol (Exper. database match) =  463.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)
    Wat Sol (Exper. database match) =  148.00
       Exper. Ref:  HORVATH,AL ET AL. (1999)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.76E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.066E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -1.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6143
   Biowin2 (Non-Linear Model)     :   0.2759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1080
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  151 Pa (1.13 mm Hg)
  Log Koa (Koawin est  ): 4.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-008 
       Octanol/air (Koa) model:  2.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-007 
       Mackay model           :  1.59E-006 
       Octanol/air (Koa) model:  2.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.8126 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   4.3264 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.805 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.472 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.001715 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.003430 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   668.221 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   334.110 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 1.322 (BCF = 20.97)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000976 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.711  hours
    Half-Life from Model Lake :      169.8  hours   (7.077 days)

 Removal In Wastewater Treatment:
    Total removal:              31.26  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.78  percent
    Total to Air:               28.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.54            67           1000       
   Water     24.4            900          1000       
   Soil      65.8            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 381 hr




                    

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