ChemSpider 2D Image | 1-Iodo-1,2-hexadiene | C6H9I

1-Iodo-1,2-hexadiene

  • Molecular FormulaC6H9I
  • Average mass208.040 Da
  • Monoisotopic mass207.974884 Da
  • ChemSpider ID9565049

More details:

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

1,2-Hexadiene, 1-iodo- [ACD/Index Name]
1-Iod-1,2-hexadien [German] [ACD/IUPAC Name]
1-Iodo-1,2-hexadiene [ACD/IUPAC Name]
1-Iodo-1,2-hexadiène [French] [ACD/IUPAC Name]
2936-42-7 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 176.6±7.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 64.5±12.5 °C
Index of Refraction: 1.530
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 227.97
ACD/KOC (pH 5.5): 1695.81
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 227.97
ACD/KOC (pH 7.4): 1695.81
Polar Surface Area: 0 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 19.3±3.0 dyne/cm
Molar Volume: 138.7±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.934  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.27
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.21 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 :   2.14E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.732E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -0.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7569
   Biowin2 (Non-Linear Model)     :   0.8697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8167  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2048
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3437
 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):  114 Pa (0.854 mm Hg)
  Log Koa (Koawin est  ): 3.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-008 
       Octanol/air (Koa) model:  1.47E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.52E-007 
       Mackay model           :  2.11E-006 
       Octanol/air (Koa) model:  1.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2849 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.426 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.013650 E-17 cm3/molecule-sec
      Half-Life =    83.956 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.53E-006 (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 = 2.167 (BCF = 147)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0214 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.511  hours
    Half-Life from Model Lake :      137.4  hours   (5.726 days)

 Removal In Wastewater Treatment:
    Total removal:              90.22  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    11.49  percent
    Total to Air:               78.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.97            14.7         1000       
   Water     30.2            360          1000       
   Soil      61.7            720          1000       
   Sediment  2.11            3.24e+003    0          
     Persistence Time: 205 hr

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