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Search term: MF = 'C_{9}H_{17}I'
ChemSpider 2D Image | (4E)-4-Iodo-5-methyl-4-octene | C9H17I

(4E)-4-Iodo-5-methyl-4-octene

  • Molecular FormulaC9H17I
  • Average mass252.136 Da
  • Monoisotopic mass252.037491 Da
  • ChemSpider ID9347877

  • Double-bond stereo - Double-bond stereo

More details:

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

(4E)-4-Iod-5-methyl-4-octen [German] [ACD/IUPAC Name]
(4E)-4-Iodo-5-methyl-4-octene [ACD/IUPAC Name]
(4E)-4-Iodo-5-méthyl-4-octène [French] [ACD/IUPAC Name]
4-Octene, 4-iodo-5-methyl-, (4E)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 230.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.8±3.0 kJ/mol
Flash Point: 81.4±13.1 °C
Index of Refraction: 1.509
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.00
ACD/BCF (pH 5.5): 3715.00
ACD/KOC (pH 5.5): 12501.74
ACD/LogD (pH 7.4): 5.00
ACD/BCF (pH 7.4): 3715.00
ACD/KOC (pH 7.4): 12501.74
Polar Surface Area: 0 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 189.1±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5443
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4005 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 :   9.28E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.156E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  0.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6275
   Biowin2 (Non-Linear Model)     :   0.3608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1609
   Biowin6 (MITI Non-Linear Model):   0.0485
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7013
 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):  12.8 Pa (0.0961 mm Hg)
  Log Koa (Koawin est  ): 4.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-007 
       Octanol/air (Koa) model:  1.7E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.46E-006 
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  1.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.6658 E-12 cm3/molecule-sec
      Half-Life =     0.318 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.813 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.728312 E-17 cm3/molecule-sec
      Half-Life =     0.170 Days (at 7E11 mol/cm3)
      Half-Life =      4.088 Hrs
   Fraction sorbed to airborne particulates (phi): 1.36E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1357
      Log Koc:  3.133 

 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 = 3.471 (BCF = 2959)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.0928 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.63  hours
    Half-Life from Model Lake :      150.9  hours   (6.289 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              98.03  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    59.54  percent
    Total to Air:               38.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.194           2.66         1000       
   Water     6.7             900          1000       
   Soil      56.4            1.8e+003     1000       
   Sediment  36.7            8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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