ChemSpider 2D Image | 1-tert-Butoxypentane | C9H20O

1-tert-Butoxypentane

  • Molecular FormulaC9H20O
  • Average mass144.255 Da
  • Monoisotopic mass144.151413 Da
  • ChemSpider ID122683

More details:

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

1-[(2-Methyl-2-propanyl)oxy]pentan [German] [ACD/IUPAC Name]
1-[(2-Methyl-2-propanyl)oxy]pentane [ACD/IUPAC Name]
1-[(2-Méthyl-2-propanyl)oxy]pentane [French] [ACD/IUPAC Name]
1-tert-Butoxypentane
Pentane, 1-(1,1-dimethylethoxy)- [ACD/Index Name]
tert-Butyl pentyl ether
1-(1,1-Dimethylethoxy)pentane
10100-95-5 [RN]
Amyl-t-butyl ether
PENTANE,1-(1,1-DIMETHYLETHOXY)-

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

Density: 0.8±0.1 g/cm3
Boiling Point: 148.6±8.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 32.2±10.2 °C
Index of Refraction: 1.410
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 320.12
ACD/KOC (pH 5.5): 2162.27
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 320.12
ACD/KOC (pH 7.4): 2162.27
Polar Surface Area: 9 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 23.7±3.0 dyne/cm
Molar Volume: 183.5±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  101.6
       log Kow used: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  470.38 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:   5.48E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.272E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -0.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2560
   Biowin2 (Non-Linear Model)     :   0.0872
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9579  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5514
   Biowin6 (MITI Non-Linear Model):   0.6103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2875
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  837 Pa (6.28 mm Hg)
  Log Koa (Koawin est  ): 3.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58E-009 
       Octanol/air (Koa) model:  2.35E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.29E-007 
       Mackay model           :  2.87E-007 
       Octanol/air (Koa) model:  1.88E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.1858 E-12 cm3/molecule-sec
      Half-Life =     0.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.84
      Log Koc:  1.784 

 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 = 1.913 (BCF = 81.86)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.00548 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.354  hours
    Half-Life from Model Lake :      115.5  hours   (4.812 days)

 Removal In Wastewater Treatment:
    Total removal:              70.28  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     7.19  percent
    Total to Air:               63.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.97            16.9         1000       
   Water     24.7            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.879           3.24e+003    0          
     Persistence Time: 255 hr

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