ChemSpider 2D Image | 1-Isopropoxybutane | C7H16O

1-Isopropoxybutane

  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID120937

More details:






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

1860-27-1 [RN]
1-Isopropoxybutan [German] [ACD/IUPAC Name]
1-Isopropoxybutane [ACD/IUPAC Name]
1-Isopropoxybutane [French] [ACD/IUPAC Name]
Butane, 1-(1-methylethoxy)- [ACD/Index Name]
Butyl isopropyl ether
Ether, butyl isopropyl
1-(1-methylethoxy)-Butane
1-(1-Methylethoxy)butane
butanol-isopropyl ether

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

  • Gas Chromatography
    • Retention Index (Kovats):

      729 (estimated with error: 68) NIST Spectra mainlib_1903, replib_49540
    • Retention Index (Normal Alkane):

      725 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 1860271; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimoda, M.; Shibamoto, T.; Noble, A.C., Evaluation of heaspace volatiles of Cabernet Sauvignon wines sampled by an on-column method, J. Agric. Food Chem., 41(10), 1993, 1664-1668.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 106.0±3.0 °C at 760 mmHg
Vapour Pressure: 33.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.1±3.0 kJ/mol
Flash Point: 7.3±8.8 °C
Index of Refraction: 1.395
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.54
ACD/KOC (pH 5.5): 457.36
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.54
ACD/KOC (pH 7.4): 457.36
Polar Surface Area: 9 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 22.3±3.0 dyne/cm
Molar Volume: 150.8±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  106.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  29.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  109 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  839.1
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3059.5 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:   4.25E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.430E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -0.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4533
   Biowin2 (Non-Linear Model)     :   0.4435
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2320  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9394  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4667
   Biowin6 (MITI Non-Linear Model):   0.5771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0655
 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):  3.75E+003 Pa (28.1 mm Hg)
  Log Koa (Koawin est  ): 3.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-010 
       Octanol/air (Koa) model:  4.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-008 
       Mackay model           :  6.41E-008 
       Octanol/air (Koa) model:  3.81E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.5133 E-12 cm3/molecule-sec
      Half-Life =     0.436 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.236 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.65E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.11
      Log Koc:  1.364 

 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 = 1.186 (BCF = 15.34)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.00425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.249  hours
    Half-Life from Model Lake :        104  hours   (4.334 days)

 Removal In Wastewater Treatment:
    Total removal:              63.30  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:               61.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.06            10.5         1000       
   Water     51.2            360          1000       
   Soil      40.4            720          1000       
   Sediment  0.33            3.24e+003    0          
     Persistence Time: 125 hr




                    

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