ChemSpider 2D Image | 1-tert-Butoxy-2,2-dimethylpropane | C9H20O

1-tert-Butoxy-2,2-dimethylpropane

  • Molecular FormulaC9H20O
  • Average mass144.255 Da
  • Monoisotopic mass144.151413 Da
  • ChemSpider ID474604

More details:

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

1-tert-Butoxy-2,2-dimethylpropane
2,2-Dimethyl-1-[(2-methyl-2-propanyl)oxy]propan [German] [ACD/IUPAC Name]
2,2-Dimethyl-1-[(2-methyl-2-propanyl)oxy]propane [ACD/IUPAC Name]
2,2-Diméthyl-1-[(2-méthyl-2-propanyl)oxy]propane [French] [ACD/IUPAC Name]
Propane, 1-(1,1-dimethylethoxy)-2,2-dimethyl- [ACD/Index Name]
2,2-dimethyl-1-[(2-methylpropan-2-yl)oxy]propane
32970-46-0 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 133.9±8.0 °C at 760 mmHg
Vapour Pressure: 10.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.6±3.0 kJ/mol
Flash Point: 23.6±10.2 °C
Index of Refraction: 1.409
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 114.33
ACD/KOC (pH 5.5): 1034.74
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 114.33
ACD/KOC (pH 7.4): 1034.74
Polar Surface Area: 9 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 183.6±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  120.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  126.4
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1157.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-003  atm-m3/mole
   Group Method:   6.58E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.733E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -0.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0364
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4475  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3230  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4716
   Biowin6 (MITI Non-Linear Model):   0.4008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5411
 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):  2.27E+003 Pa (17 mm Hg)
  Log Koa (Koawin est  ): 3.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-009 
       Octanol/air (Koa) model:  1.82E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-008 
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  1.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9376 E-12 cm3/molecule-sec
      Half-Life =     1.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.47
      Log Koc:  1.596 

 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 = 1.828 (BCF = 67.22)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.00658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.332  hours
    Half-Life from Model Lake :      115.2  hours   (4.802 days)

 Removal In Wastewater Treatment:
    Total removal:              73.40  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     5.68  percent
    Total to Air:               67.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.9             28.7         1000       
   Water     27.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  1.19            8.1e+003     0          
     Persistence Time: 292 hr

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