ChemSpider 2D Image | diiodobutadiyne | C4I2

diiodobutadiyne

  • Molecular FormulaC4I2
  • Average mass301.852 Da
  • Monoisotopic mass301.808929 Da
  • ChemSpider ID126166

More details:






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

1,3-Butadiyne, 1,4-diiodo- [ACD/Index Name]
1,4-Diiod-1,3-butadiin [German] [ACD/IUPAC Name]
1,4-Diiodo-1,3-butadiyne [ACD/IUPAC Name]
1,4-Diiodo-1,3-butadiyne [French] [ACD/IUPAC Name]
diiodobutadiyne
53214-97-4 [RN]

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

Density: 3.1±0.1 g/cm3
Boiling Point: 238.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 119.7±18.1 °C
Index of Refraction: 1.807
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 982.75
ACD/KOC (pH 5.5): 4826.05
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 982.75
ACD/KOC (pH 7.4): 4826.05
Polar Surface Area: 0 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 80.0±3.0 dyne/cm
Molar Volume: 98.8±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00967  (Modified Grain method)
    Subcooled liquid VP: 0.029 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):  38.05
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  199.98 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.009E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -1.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.420
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6038
   Biowin2 (Non-Linear Model)     :   0.2180
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5321  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1859
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 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):  3.87 Pa (0.029 mm Hg)
  Log Koa (Koawin est  ): 4.420
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-007 
       Octanol/air (Koa) model:  6.46E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.8E-005 
       Mackay model           :  6.21E-005 
       Octanol/air (Koa) model:  5.17E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2520 E-12 cm3/molecule-sec
      Half-Life =     0.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.032 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000840 E-17 cm3/molecule-sec
      Half-Life =  1364.284 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.5E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.552 (BCF = 35.67)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  0.000773 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.089  hours
    Half-Life from Model Lake :      179.4  hours   (7.474 days)

 Removal In Wastewater Treatment:
    Total removal:              28.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.25  percent
    Total to Air:               23.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.14            14.1         1000       
   Water     17.9            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.341           8.1e+003     0          
     Persistence Time: 529 hr




                    

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