ChemSpider 2D Image | 2-Isobutoxybutane | C8H18O

2-Isobutoxybutane

  • Molecular FormulaC8H18O
  • Average mass130.228 Da
  • Monoisotopic mass130.135757 Da
  • ChemSpider ID18997087

More details:






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

2-Isobutoxybutan [German] [ACD/IUPAC Name]
2-Isobutoxybutane [ACD/IUPAC Name]
2-Isobutoxybutane [French] [ACD/IUPAC Name]
Butane, 2-(2-methylpropoxy)- [ACD/Index Name]
sec-Butyl isobutyl ether
2-(2-Methylpropoxy)butane
92097-00-2 [RN]
Isobutyl sec.-butyl ether

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

Density: 0.8±0.1 g/cm3
Boiling Point: 123.3±8.0 °C at 760 mmHg
Vapour Pressure: 16.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.6±3.0 kJ/mol
Flash Point: 17.4±10.2 °C
Index of Refraction: 1.401
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.91
ACD/KOC (pH 5.5): 864.32
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.91
ACD/KOC (pH 7.4): 864.32
Polar Surface Area: 9 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 22.4±3.0 dyne/cm
Molar Volume: 167.7±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -73.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  327
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1668.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.72E-003  atm-m3/mole
   Group Method:   7.22E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -0.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.585
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3382
   Biowin2 (Non-Linear Model)     :   0.0936
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9027  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3253
   Biowin6 (MITI Non-Linear Model):   0.3534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0192
 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):  2.79E+003 Pa (20.9 mm Hg)
  Log Koa (Koawin est  ): 3.585
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-009 
       Octanol/air (Koa) model:  9.44E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-008 
       Mackay model           :  8.61E-008 
       Octanol/air (Koa) model:  7.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1716 E-12 cm3/molecule-sec
      Half-Life =     0.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.25E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.43
      Log Koc:  1.573 

 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 = 1.507 (BCF = 32.16)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.00722 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.257  hours
    Half-Life from Model Lake :      109.4  hours   (4.558 days)

 Removal In Wastewater Treatment:
    Total removal:              74.46  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.65  percent
    Total to Air:               71.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.83            8.51         1000       
   Water     44.7            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.588           3.24e+003    0          
     Persistence Time: 141 hr




                    

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