ChemSpider 2D Image | {2-Iodo-1-[(2-methyl-2-propanyl)oxy]ethyl}benzene | C12H17IO

{2-Iodo-1-[(2-methyl-2-propanyl)oxy]ethyl}benzene

  • Molecular FormulaC12H17IO
  • Average mass304.167 Da
  • Monoisotopic mass304.032410 Da
  • ChemSpider ID9067296

More details:

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

{2-Iod-1-[(2-methyl-2-propanyl)oxy]ethyl}benzol [German] [ACD/IUPAC Name]
{2-Iodo-1-[(2-methyl-2-propanyl)oxy]ethyl}benzene [ACD/IUPAC Name]
{2-Iodo-1-[(2-méthyl-2-propanyl)oxy]éthyl}benzène [French] [ACD/IUPAC Name]
Benzene, [1-(1,1-dimethylethoxy)-2-iodoethyl]- [ACD/Index Name]
[1-(tert-butoxy)-2-iodoethyl]benzene
13684-99-6 [RN]
1-tert-butoxy-2-iodo-1-phenylethane

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

Density: 1.4±0.1 g/cm3
Boiling Point: 285.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 126.5±25.4 °C
Index of Refraction: 1.557
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 809.74
ACD/KOC (pH 5.5): 4201.39
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 809.74
ACD/KOC (pH 7.4): 4201.39
Polar Surface Area: 9 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 214.3±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)
    Subcooled liquid VP: 0.00211 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.407
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.695 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.929E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -3.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1995
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2506  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0417
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1940
 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):  0.281 Pa (0.00211 mm Hg)
  Log Koa (Koawin est  ): 7.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E-005 
       Octanol/air (Koa) model:  7.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000385 
       Mackay model           :  0.000852 
       Octanol/air (Koa) model:  0.000609 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.1065 E-12 cm3/molecule-sec
      Half-Life =     0.883 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000619 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  675.6
      Log Koc:  2.830 

 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 = 2.621 (BCF = 417.8)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       65.2  hours   (2.717 days)
    Half-Life from Model Lake :      857.5  hours   (35.73 days)

 Removal In Wastewater Treatment:
    Total removal:              46.14  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.24  percent
    Total to Air:                0.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.736           21.2         1000       
   Water     15.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  7.37            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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