ChemSpider 2D Image | 1-(2,2-Diethoxyethoxy)hexane | C12H26O3

1-(2,2-Diethoxyethoxy)hexane

  • Molecular FormulaC12H26O3
  • Average mass218.333 Da
  • Monoisotopic mass218.188202 Da
  • ChemSpider ID78966

More details:

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

1-(2,2-Diethoxyethoxy)hexan [German] [ACD/IUPAC Name]
1-(2,2-Diethoxyethoxy)hexane [ACD/IUPAC Name]
1-(2,2-Diéthoxyéthoxy)hexane [French] [ACD/IUPAC Name]
18266-50-7 [RN]
242-143-3 [EINECS]
Hexane, 1-(2,2-diethoxyethoxy)- [ACD/Index Name]
18636-88-9 [RN]
MFCD18848560

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

Density: 0.9±0.1 g/cm3
Boiling Point: 261.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 95.9±17.3 °C
Index of Refraction: 1.424
Molar Refractivity: 62.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 178.96
ACD/KOC (pH 5.5): 1426.03
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 178.96
ACD/KOC (pH 7.4): 1426.03
Polar Surface Area: 28 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 246.1±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0394  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  118.4
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  755.22 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.71E-006  atm-m3/mole
   Group Method:   8.48E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.560E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -3.632  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2900
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9890  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4129
   Biowin6 (MITI Non-Linear Model):   0.3308
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4500
 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):  5.16 Pa (0.0387 mm Hg)
  Log Koa (Koawin est  ): 6.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E-007 
       Octanol/air (Koa) model:  8.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.1E-005 
       Mackay model           :  4.65E-005 
       Octanol/air (Koa) model:  6.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.2590 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.967 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 1.529 (BCF = 33.81)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        153  hours   (6.376 days)
    Half-Life from Model Lake :       1793  hours   (74.72 days)

 Removal In Wastewater Treatment:
    Total removal:               5.16  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.73  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.592           5.94         1000       
   Water     25.5            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.348           3.24e+003    0          
     Persistence Time: 453 hr

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