ChemSpider 2D Image | 1-Butoxy-2-ethylhexane | C12H26O

1-Butoxy-2-ethylhexane

  • Molecular FormulaC12H26O
  • Average mass186.334 Da
  • Monoisotopic mass186.198364 Da
  • ChemSpider ID455408

More details:

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

1-Butoxy-2-ethylhexane
3-(Butoxymethyl)heptan [German] [ACD/IUPAC Name]
3-(Butoxymethyl)heptane [ACD/IUPAC Name]
3-(Butoxyméthyl)heptane [French] [ACD/IUPAC Name]
62625-25-6 [RN]
Butyl 2-ethylhexyl ether
Ether, butyl 2-ethylhexyl
Heptane, 3-(butoxymethyl)- [ACD/Index Name]
Butyl Ethyl Hexyl Ether
MFCD01940490

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

Density: 0.8±0.1 g/cm3
Boiling Point: 214.9±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 70.9±10.2 °C
Index of Refraction: 1.422
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2238.98
ACD/KOC (pH 5.5): 8700.86
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2238.98
ACD/KOC (pH 7.4): 8700.86
Polar Surface Area: 9 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 25.9±3.0 dyne/cm
Molar Volume: 233.4±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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.262  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.321
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.131 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-002  atm-m3/mole
   Group Method:   1.73E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.934E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -0.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5283
   Biowin2 (Non-Linear Model)     :   0.6504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3754  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1073  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5051
   Biowin6 (MITI Non-Linear Model):   0.6067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2533
 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):  32.4 Pa (0.243 mm Hg)
  Log Koa (Koawin est  ): 5.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-008 
       Octanol/air (Koa) model:  3.24E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.34E-006 
       Mackay model           :  7.41E-006 
       Octanol/air (Koa) model:  2.59E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.0835 E-12 cm3/molecule-sec
      Half-Life =     0.305 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.38E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.4
      Log Koc:  2.734 

 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 = 2.076 (BCF = 119.3)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.0173 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.439  hours
    Half-Life from Model Lake :      130.2  hours   (5.423 days)

 Removal In Wastewater Treatment:
    Total removal:              92.65  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    53.50  percent
    Total to Air:               38.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            7.32         1000       
   Water     17.9            208          1000       
   Soil      70.2            416          1000       
   Sediment  10.2            1.87e+003    0          
     Persistence Time: 270 hr

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