ChemSpider 2D Image | 1,1-Diisobutoxy-isobutane | C12H26O2

1,1-Diisobutoxy-isobutane

  • Molecular FormulaC12H26O2
  • Average mass202.334 Da
  • Monoisotopic mass202.193283 Da
  • ChemSpider ID474601

More details:

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

1,1-Diisobutoxy-2-methylpropan [German] [ACD/IUPAC Name]
1,1-Diisobutoxy-2-methylpropane [ACD/IUPAC Name]
1,1-Diisobutoxy-2-méthylpropane [French] [ACD/IUPAC Name]
1,1-Diisobutoxy-isobutane
Propane, 2-methyl-1,1-bis(2-methylpropoxy)- [ACD/Index Name]
13262-24-3 [RN]
2-Methyl-1,1-bis(2-methylpropoxy)propane
2-METHYL-1,1-BIS(2-METHYLPROPOXY)-PROPANE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 197.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 38.1±18.0 °C
Index of Refraction: 1.420
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 396.69
ACD/KOC (pH 5.5): 2521.00
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 396.69
ACD/KOC (pH 7.4): 2521.00
Polar Surface Area: 18 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 240.8±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.54  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.71
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  175.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-004  atm-m3/mole
   Group Method:   1.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.684E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -1.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0435
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7347  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5363  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0117
   Biowin6 (MITI Non-Linear Model):   0.0496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7673
 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):  66.1 Pa (0.496 mm Hg)
  Log Koa (Koawin est  ): 5.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54E-008 
       Octanol/air (Koa) model:  7.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-006 
       Mackay model           :  3.63E-006 
       Octanol/air (Koa) model:  6.31E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.7190 E-12 cm3/molecule-sec
      Half-Life =     0.269 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.66
      Log Koc:  1.514 

 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 = 2.327 (BCF = 212.3)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  0.000648 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.737  hours
    Half-Life from Model Lake :      149.1  hours   (6.214 days)

 Removal In Wastewater Treatment:
    Total removal:              40.90  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    24.42  percent
    Total to Air:               16.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.494           6.46         1000       
   Water     10.3            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  2.06            8.1e+003     0          
     Persistence Time: 910 hr

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