ChemSpider 2D Image | 4286 | C8H16O2

4286

  • Molecular FormulaC8H16O2
  • Average mass144.211 Da
  • Monoisotopic mass144.115036 Da
  • ChemSpider ID78233

More details:






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

1,3-Dioxolane, 4-methyl-2-(2-methylpropyl)- [ACD/Index Name]
18433-93-7 [RN]
242-309-5 [EINECS]
2-Isobutyl-4-methyl-1,3-dioxolan [German] [ACD/IUPAC Name]
2-Isobutyl-4-methyl-1,3-dioxolane [ACD/IUPAC Name]
2-Isobutyl-4-méthyl-1,3-dioxolane [French] [ACD/IUPAC Name]
2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE, (2R,4R)-
2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE, (2R,4S)-
2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE, (2S,4R)-
2-ISOBUTYL-4-METHYL-1,3-DIOXOLANE, (2S,4S)-
More...

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

3KI5ZJ5EW7 [DBID]
9JHJ0X6S8V [DBID]
BW23UTP46Y [DBID]
HX9AI320RB [DBID]
K8Y278STC4 [DBID]
W510750_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      934 (estimated with error: 68) NIST Spectra mainlib_285578, mainlib_285579
      937 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 18433937; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) NIST Spectra nist ri
      941 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 18433937; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) NIST Spectra nist ri
      928 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 18433937; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) NIST Spectra nist ri
      932 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Start T: 130 C; CAS no: 18433937; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      934.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 250 C; CAS no: 18433937; Active phase: Methyl Silicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Samsudin, M.W.; Rongtao, S.; Said, I.M., Volatile compounds produced by the reaction of leucine and valine with glucose in propylene glycol, J. Agric. Food Chem., 44, 1996, 247-250.) NIST Spectra nist ri
      943.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 70 C; End T: 250 C; CAS no: 18433937; Active phase: Methyl Silicone; Carrier gas: He; Data type: Normal alkane RI; Authors: Samsudin, M.W.; Rongtao, S.; Said, I.M., Volatile compounds produced by the reaction of leucine and valine with glucose in propylene glycol, J. Agric. Food Chem., 44, 1996, 247-250.) NIST Spectra nist ri
    • Retention Index (Linear):

      934 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 18433937; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) NIST Spectra nist ri
      926 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; CAS no: 18433937; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Misharina, T.A.; Golovnya, R.V.; Yakovleva, V.N., GC-MS and GC-FTIR characteristics of 2-alkyl- and 4-methyl-2-alkyl-1,3-dioxolans, Zh. Anal. Khim., 47, 1992, 304-311.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 157.6±8.0 °C at 760 mmHg
Vapour Pressure: 3.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 48.0±12.3 °C
Index of Refraction: 1.413
Molar Refractivity: 40.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.31
ACD/KOC (pH 5.5): 184.95
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.31
ACD/KOC (pH 7.4): 184.95
Polar Surface Area: 18 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 161.8±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) =  1.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1815
       log Kow used: 1.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6231.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-005  atm-m3/mole
   Group Method:   4.55E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.792E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.93  (KowWin est)
  Log Kaw used:  -2.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0158
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8631  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6202  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3306
   Biowin6 (MITI Non-Linear Model):   0.1845
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0981
 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):  325 Pa (2.44 mm Hg)
  Log Koa (Koawin est  ): 4.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.22E-009 
       Octanol/air (Koa) model:  5.56E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.33E-007 
       Mackay model           :  7.38E-007 
       Octanol/air (Koa) model:  4.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6912 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.418 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.35E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.784 (BCF = 6.086)
       log Kow used: 1.93 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.868  hours
    Half-Life from Model Lake :      197.4  hours   (8.227 days)

 Removal In Wastewater Treatment:
    Total removal:               6.63  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                4.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2               10.8         1000       
   Water     32.4            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.106           3.24e+003    0          
     Persistence Time: 327 hr




                    

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