ChemSpider 2D Image | 2-(2-Iodoethyl)-2-methyl-1,3-dioxolane | C6H11IO2

2-(2-Iodoethyl)-2-methyl-1,3-dioxolane

  • Molecular FormulaC6H11IO2
  • Average mass242.055 Da
  • Monoisotopic mass241.980362 Da
  • ChemSpider ID9207220

More details:

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

1,3-Dioxolane, 2-(2-iodoethyl)-2-methyl- [ACD/Index Name]
2-(2-Iodethyl)-2-methyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-(2-Iodoethyl)-2-methyl-1,3-dioxolane [ACD/IUPAC Name]
2-(2-Iodoéthyl)-2-méthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
2-(2-iodo-ethyl)-2-methyl-1,3-dioxolane
53750-51-9 [RN]
MFCD27500653
MFCD27933286 [MDL number]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 226.4±15.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.4±3.0 kJ/mol
    Flash Point: 90.7±20.4 °C
    Index of Refraction: 1.516
    Molar Refractivity: 44.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.18
    ACD/KOC (pH 5.5): 142.75
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.18
    ACD/KOC (pH 7.4): 142.75
    Polar Surface Area: 18 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 42.2±3.0 dyne/cm
    Molar Volume: 145.6±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.145  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  185.1
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1781.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.495E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -3.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2463
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4348  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2013
   Biowin6 (MITI Non-Linear Model):   0.0509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2803
 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):  18.3 Pa (0.137 mm Hg)
  Log Koa (Koawin est  ): 6.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-007 
       Octanol/air (Koa) model:  5.12E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-006 
       Mackay model           :  1.31E-005 
       Octanol/air (Koa) model:  4.09E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.5586 E-12 cm3/molecule-sec
      Half-Life =     0.925 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.313
      Log Koc:  0.364 

 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 = 1.239 (BCF = 17.33)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      235.8  hours   (9.823 days)
    Half-Life from Model Lake :       2702  hours   (112.6 days)

 Removal In Wastewater Treatment:
    Total removal:               3.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.89            22.2         1000       
   Water     22.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.194           8.1e+003     0          
     Persistence Time: 940 hr

    Click to predict properties on the Chemicalize site


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