ChemSpider 2D Image | MFCD00798209 | C6H11I

MFCD00798209

  • Molecular FormulaC6H11I
  • Average mass210.056 Da
  • Monoisotopic mass209.990540 Da
  • ChemSpider ID4515382

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-Iod-1-hexen [German] [ACD/IUPAC Name]
(1E)-1-Iodo-1-hexene [ACD/IUPAC Name]
(1E)-1-Iodo-1-hexène [French] [ACD/IUPAC Name]
16644-98-7 [RN]
1-Hexene, 1-iodo-, (1E)- [ACD/Index Name]
1-Hexene, 1-iodo-, (E)-
cis-1-Iodo-1-Hexene
MFCD00798209
trans-1-Hexenyl Iodide
TRANS-1-IODO-1-HEXENE
More...

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

1840329 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 165.7±9.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 53.5±13.1 °C
Index of Refraction: 1.524
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.95
ACD/KOC (pH 5.5): 2073.69
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.95
ACD/KOC (pH 7.4): 2073.69
Polar Surface Area: 0 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 31.6±3.0 dyne/cm
Molar Volume: 140.0±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  20.75
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.029 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 :   2.85E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.345E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  0.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.764
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7560
   Biowin2 (Non-Linear Model)     :   0.8664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0333  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8137  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2483
   Biowin6 (MITI Non-Linear Model):   0.1022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3697
 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):  123 Pa (0.922 mm Hg)
  Log Koa (Koawin est  ): 3.764
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44E-008 
       Octanol/air (Koa) model:  1.43E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.81E-007 
       Mackay model           :  1.95E-006 
       Octanol/air (Koa) model:  1.14E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5420 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  20.5180 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    6.922 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    6.256 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.079625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.159250 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.392 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.196 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  274.7
      Log Koc:  2.439 

 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 = 2.250 (BCF = 177.9)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.0285 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.509  hours
    Half-Life from Model Lake :        138  hours   (5.749 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    13.76  percent
    Total to Air:               78.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.58            13.3         1000       
   Water     30.5            360          1000       
   Soil      61.2            720          1000       
   Sediment  2.7             3.24e+003    0          
     Persistence Time: 202 hr

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