ChemSpider 2D Image | 2-(2,4,4-Trimethylpentyl)-1,3-dioxolane | C11H22O2

2-(2,4,4-Trimethylpentyl)-1,3-dioxolane

  • Molecular FormulaC11H22O2
  • Average mass186.291 Da
  • Monoisotopic mass186.161987 Da
  • ChemSpider ID2803249

More details:

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

1,3-Dioxolane, 2-(2,4,4-trimethylpentyl)- [ACD/Index Name]
2-(2,4,4-Trimethylpentyl)-1,3-dioxolan [German] [ACD/IUPAC Name]
2-(2,4,4-Trimethylpentyl)-1,3-dioxolane [ACD/IUPAC Name]
2-(2,4,4-Triméthylpentyl)-1,3-dioxolane [French] [ACD/IUPAC Name]
302-346-0 [EINECS]
94108-08-4 [RN]
MFCD01550555

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 197.3±8.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 41.6±3.0 kJ/mol
    Flash Point: 69.7±12.3 °C
    Index of Refraction: 1.434
    Molar Refractivity: 54.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.94
    ACD/LogD (pH 5.5): 3.01
    ACD/BCF (pH 5.5): 113.12
    ACD/KOC (pH 5.5): 1026.93
    ACD/LogD (pH 7.4): 3.01
    ACD/BCF (pH 7.4): 113.12
    ACD/KOC (pH 7.4): 1026.93
    Polar Surface Area: 18 Å2
    Polarizability: 21.4±0.5 10-24cm3
    Surface Tension: 29.6±3.0 dyne/cm
    Molar Volume: 207.8±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  68.81
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  465.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.15E-004  atm-m3/mole
   Group Method:   9.30E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.069E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -2.056  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2198
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3302
   Biowin6 (MITI Non-Linear Model):   0.1843
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6454
 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):  37.1 Pa (0.278 mm Hg)
  Log Koa (Koawin est  ): 5.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-008 
       Octanol/air (Koa) model:  6.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.92E-006 
       Mackay model           :  6.47E-006 
       Octanol/air (Koa) model:  5.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.9897 E-12 cm3/molecule-sec
      Half-Life =     0.510 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.115 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.64
      Log Koc:  1.270 

 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 = 1.890 (BCF = 77.59)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000215 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.11  hours
    Half-Life from Model Lake :      170.2  hours   (7.091 days)

 Removal In Wastewater Treatment:
    Total removal:              18.26  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.60  percent
    Total to Air:                8.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.836           12.2         1000       
   Water     13.1            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.68            8.1e+003     0          
     Persistence Time: 894 hr

    Click to predict properties on the Chemicalize site


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