ChemSpider 2D Image | [(5-Iodo-2-pentanyl)oxy](trimethyl)silane | C8H19IOSi


  • Molecular FormulaC8H19IOSi
  • Average mass286.226 Da
  • Monoisotopic mass286.024963 Da
  • ChemSpider ID8836192

More details:

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

[(5-Iod-2-pentanyl)oxy](trimethyl)silan [German] [ACD/IUPAC Name]
[(5-Iodo-2-pentanyl)oxy](trimethyl)silane [ACD/IUPAC Name]
[(5-Iodo-2-pentanyl)oxy](triméthyl)silane [French] [ACD/IUPAC Name]
Silane, (4-iodo-1-methylbutoxy)trimethyl- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 218.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 86.0±22.6 °C
Index of Refraction: 1.475
Molar Refractivity: 62.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 347.95
ACD/KOC (pH 5.5): 2295.24
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 347.95
ACD/KOC (pH 7.4): 2295.24
Polar Surface Area: 9 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 221.9±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.091  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.156
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.98 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Silanes (alkoxy)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.590E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -0.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6113
   Biowin2 (Non-Linear Model)     :   0.2581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5666  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0402
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4299
 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):  11.4 Pa (0.0855 mm Hg)
  Log Koa (Koawin est  ): 5.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E-007 
       Octanol/air (Koa) model:  4.94E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.51E-006 
       Mackay model           :  2.11E-005 
       Octanol/air (Koa) model:  3.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7223 E-12 cm3/molecule-sec
      Half-Life =     0.604 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1811
      Log Koc:  3.258 

 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 = 2.758 (BCF = 572.8)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  0.00375 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.991  hours
    Half-Life from Model Lake :      163.6  hours   (6.816 days)

 Removal In Wastewater Treatment:
    Total removal:              76.42  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    44.58  percent
    Total to Air:               31.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            14.5         1000       
   Water     8.82            900          1000       
   Soil      83.7            1.8e+003     1000       
   Sediment  6.47            8.1e+003     0          
     Persistence Time: 914 hr


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