ChemSpider 2D Image | Isobutyl isopropyl ether | C7H16O

Isobutyl isopropyl ether

  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID10643217

More details:

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

1-Isopropoxy-2-methylpropan [German] [ACD/IUPAC Name]
1-Isopropoxy-2-methylpropane [ACD/IUPAC Name]
1-Isopropoxy-2-méthylpropane [French] [ACD/IUPAC Name]
Isobutyl isopropyl ether
Propane, 2-methyl-1-(1-methylethoxy)- [ACD/Index Name]
2-Methyl-1-(1-methylethoxy)propane
78448-33-6 [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: 99.2±8.0 °C at 760 mmHg
Vapour Pressure: 44.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.5±3.0 kJ/mol
Flash Point: 3.3±10.2 °C
Index of Refraction: 1.394
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 35.03
ACD/KOC (pH 5.5): 443.74
ACD/LogD (pH 7.4): 2.34
ACD/BCF (pH 7.4): 35.03
ACD/KOC (pH 7.4): 443.74
Polar Surface Area: 9 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 21.4±3.0 dyne/cm
Molar Volume: 151.2±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -86.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  59.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  969.6
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5127.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-003  atm-m3/mole
   Group Method:   5.11E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.383E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -0.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3449
   Biowin2 (Non-Linear Model)     :   0.1120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9337  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3176
   Biowin6 (MITI Non-Linear Model):   0.3478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0452
 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):  7.61E+003 Pa (57.1 mm Hg)
  Log Koa (Koawin est  ): 3.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E-010 
       Octanol/air (Koa) model:  4.06E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-008 
       Mackay model           :  3.15E-008 
       Octanol/air (Koa) model:  3.24E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3009 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.29E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.37
      Log Koc:  1.287 

 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 = 1.129 (BCF = 13.46)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.224  hours
    Half-Life from Model Lake :      103.7  hours   (4.322 days)

 Removal In Wastewater Treatment:
    Total removal:              67.28  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.44  percent
    Total to Air:               65.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.62            9.76         1000       
   Water     57              360          1000       
   Soil      34.1            720          1000       
   Sediment  0.329           3.24e+003    0          
     Persistence Time: 111 hr

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