ChemSpider 2D Image | Methane, diisobutoxy- | C9H20O2

Methane, diisobutoxy-

  • Molecular FormulaC9H20O2
  • Average mass160.254 Da
  • Monoisotopic mass160.146332 Da
  • ChemSpider ID453779

More details:






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

1-(Isobutoxymethoxy)-2-methylpropan [German] [ACD/IUPAC Name]
1-(Isobutoxymethoxy)-2-methylpropane [ACD/IUPAC Name]
1-(Isobutoxyméthoxy)-2-méthylpropane [French] [ACD/IUPAC Name]
Methane, diisobutoxy-
Propane, 1,1'-[methylenebis(oxy)]bis[2-methyl- [ACD/Index Name]
(2-methylpropoxy)methoxy-2-methylpropane
1,1'-(Methylenebis(oxy))bis(2-methylpropane)
2568-91-4 [RN]
Diisobutoxymethane
di-iso-butyloxymethane
More...
  • Gas Chromatography
    • Retention Index (Kovats):

      939 (estimated with error: 68) NIST Spectra mainlib_5710
      930 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 2568914; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      944 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 2568914; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 165.5±0.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 35.8±18.0 °C
Index of Refraction: 1.409
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.39
ACD/KOC (pH 5.5): 410.25
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.39
ACD/KOC (pH 7.4): 410.25
Polar Surface Area: 18 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 190.6±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  165.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  407.1
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2015.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-004  atm-m3/mole
   Group Method:   2.13E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.331E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -1.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0235
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2869
   Biowin6 (MITI Non-Linear Model):   0.2408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2504
 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):  312 Pa (2.34 mm Hg)
  Log Koa (Koawin est  ): 4.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.62E-009 
       Octanol/air (Koa) model:  8.63E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.47E-007 
       Mackay model           :  7.69E-007 
       Octanol/air (Koa) model:  6.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6832 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.051 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.58E-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 = 1.306 (BCF = 20.21)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000277 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.968  hours
    Half-Life from Model Lake :      149.4  hours   (6.226 days)

 Removal In Wastewater Treatment:
    Total removal:              14.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.06  percent
    Total to Air:               11.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.56            8.1          1000       
   Water     23.9            360          1000       
   Soil      74.4            720          1000       
   Sediment  0.196           3.24e+003    0          
     Persistence Time: 345 hr




                    

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