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ChemSpider 2D Image | MFCD20485967 | C6H9I

MFCD20485967

  • Molecular FormulaC6H9I
  • Average mass208.040 Da
  • Monoisotopic mass207.974884 Da
  • ChemSpider ID9292383

More details:

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

1-Hexyne, 6-iodo- [ACD/Index Name]
2468-56-6 [RN]
6-Iod-1-hexin [German] [ACD/IUPAC Name]
6-Iodo-1-hexyne [ACD/IUPAC Name]
6-Iodo-1-hexyne [French] [ACD/IUPAC Name]
MFCD20485967
1-iodo-5-hexyne
6-iodo-hex-1-yne
6-Iodohex-1-yne
AGN-PC-0NG5YZ
More...

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 181.2±23.0 °C at 760 mmHg
    Vapour Pressure: 1.2±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.0±3.0 kJ/mol
    Flash Point: 68.1±16.9 °C
    Index of Refraction: 1.537
    Molar Refractivity: 40.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.92
    ACD/LogD (pH 5.5): 2.80
    ACD/BCF (pH 5.5): 79.07
    ACD/KOC (pH 5.5): 794.74
    ACD/LogD (pH 7.4): 2.80
    ACD/BCF (pH 7.4): 79.07
    ACD/KOC (pH 7.4): 794.74
    Polar Surface Area: 0 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 38.3±3.0 dyne/cm
    Molar Volume: 130.2±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.968  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  63.52
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.718 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-003  atm-m3/mole
   Group Method:   7.56E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.172E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -0.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.210
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6485
   Biowin2 (Non-Linear Model)     :   0.5136
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2909
   Biowin6 (MITI Non-Linear Model):   0.1465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9400
 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):  118 Pa (0.885 mm Hg)
  Log Koa (Koawin est  ): 4.210
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-008 
       Octanol/air (Koa) model:  3.98E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.18E-007 
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  3.18E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6992 E-12 cm3/molecule-sec
      Half-Life =     1.000 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.996 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.48E-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 = 1.822 (BCF = 66.31)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  0.000756 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.589  hours
    Half-Life from Model Lake :      149.2  hours   (6.216 days)

 Removal In Wastewater Treatment:
    Total removal:              30.27  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     7.58  percent
    Total to Air:               22.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22            23.9         1000       
   Water     13.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  0.563           8.1e+003     0          
     Persistence Time: 702 hr

    Click to predict properties on the Chemicalize site


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